Valifenalate

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UUID ab8363b8-4f33-4194-bdf0-6c5b4f480700

Flow Object ID fo-88636e263edaff01

Source EF 3.1

Context Environmental → Air → Ground level → Rural (<1000 people/square mile)

CAS Numbers 283159-90-0

EC Numbers 608-192-3

prefLabel ⓘ

Language	Value	Provenance
`en`	`Valifenalate`

altLabel ⓘ

Language	Value	Provenance
`en`	`methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate`
`en`	`methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate`
`en`	`methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate`
`en`	`methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate`
`en`	`IR 5885`
`en`	`Valiphenal`
`en`	`β-Alanine, <em>N</em>-[(1-methylethoxy)carbonyl]-<span class="text-smallcaps">L</span>-valyl-3-(4-chlorophenyl)-, methyl ester`

Definitions

Language	Value	Provenance
`en`	A diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes.

References

http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.802.153D
https://chem.echa.europa.eu/100.125.911
https://commonchemistry.cas.org/detail?cas_rn=283159-90-0
https://comptox.epa.gov/dashboard/DTXSID6058051
https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S4BR27QQ5S
https://pubchem.ncbi.nlm.nih.gov/compound/11338509
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83610
https://www.wikidata.org/wiki/Q19310729
pesticides:valifenalate
ppdb:1659
reaxys:11327531

Shared Properties

Predicate	Value
Formal charge	`0`
InChIKey	`DBXFMOWZRXXBRN-LWKPJOBUSA-N`
InChI	`InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1`
IUPAC name	`3-(4-chlorophenyl)-3-[[(2S)-2-(isopropoxycarbonylamino)-3-methyl-butanoyl]amino]propionic acid methyl ester, 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-1-oxo-2-[[oxo(propan-2-yloxy)methyl]amino]butyl]amino]propanoic acid methyl ester, methyl 3-(4-chlorophenyl)-3-[[(2S)-2-(isopropoxycarbonylamino)-3-methyl-butanoyl]amino]propanoate, methyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate`
Molecular formula	`C19H27ClN2O5`
Molecular mass	`398.887`
Monoisotopic mass	`398.16085`
SMILES	`CC(C)C(C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C, CC(C)[C@@H](C(=O)NC(CC(=O)OC)C1=CC=C(C=C1)Cl)NC(=O)OC(C)C, COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`ab8363b8-4f33-4194-bdf0-6c5b4f480700`	methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate	Emissions/Emissions to air/Emissions to air, unspecified (long-term)	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	2	`—`	consensus_match	group_key=methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate\|\|dimension=Environmental > media=Air > indoor=Unknown; cas=283159-90-0; added Common Chemistry CAS names as altLabel: IR 5885, Valiphenal, β-Alanine, <em>N</em>-[(1-methylethoxy)carbonyl]-<span class="text-smallcaps">L</span>-valyl-3-(4-chlorophenyl)-, methyl ester; object_uuid=fo-88636e263edaff01
`cas_match_labels`	1	`—`	consensus_match	group_key=methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate\|\|dimension=Environmental > media=Air > indoor=Unknown; group_sources=['chebi']; cas_sources={'283159-90-0': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-88636e263edaff01: {'283159-90-0': 'exactMatch'}
`prefLabel`	1	`—`	consensus_match	cas=283159-90-0; cc_chebi_agreed_name='Valifenalate'; object_uuid=fo-88636e263edaff01

Context Attributes

Attribute	Value
dimension	Environmental
media	Air
strata	Ground level
population_density	Rural (<1000 people/square mile)

Consensus Changes

Field	Old Value	New Value	Comment
`prefLabel`	`[{'@value': 'Methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}]`	`[{'@value': 'Valifenalate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:283159-90-0'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}]`	cas=283159-90-0; cc_chebi_agreed_name='Valifenalate'; object_uuid=fo-88636e263edaff01
`altLabel`	[{'@value': 'methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'valifenalate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:valifenalate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}]	[{'@value': 'methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}]	cas=283159-90-0; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-88636e263edaff01
`altLabel`	[{'@value': 'methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}]	[{'@value': 'methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)-L-valyl]amino}propanoate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-(isopropoxycarbonyl)-L-valyl-3-(p-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:methyl N-[(1-methylethoxy)carbonyl]-L-valyl-3-(4-chlorophenyl)-beta-alaninate', 'http://purl.obolibrary.org/obo/CHEBI_83610', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'IR 5885', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:283159-90-0', 'https://commonchemistry.cas.org/detail?cas_rn=283159-90-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Valiphenal', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:283159-90-0', 'https://commonchemistry.cas.org/detail?cas_rn=283159-90-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'β-Alanine, <em>N</em>-[(1-methylethoxy)carbonyl]-<span class="text-smallcaps">L</span>-valyl-3-(4-chlorophenyl)-, methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:283159-90-0', 'https://commonchemistry.cas.org/detail?cas_rn=283159-90-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate\|\|dimension=Environmental > media=Air > indoor=Unknown; cas=283159-90-0; added Common Chemistry CAS names as altLabel: IR 5885, Valiphenal, β-Alanine, <em>N</em>-[(1-methylethoxy)carbonyl]-<span class="text-smallcaps">L</span>-valyl-3-(4-chlorophenyl)-, methyl ester; object_uuid=fo-88636e263edaff01
`cas_match_labels`	`None`	`{'283159-90-0': 'exactMatch'}`	group_key=methyl-3-(4-chlorophenyl)-3-((n-(isopropylcarbonyl)-l-valyl)amino)propanoate\|\|dimension=Environmental > media=Air > indoor=Unknown; group_sources=['chebi']; cas_sources={'283159-90-0': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-88636e263edaff01: {'283159-90-0': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
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  "name": null,
  "cas_numbers": [
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  "ec_numbers": [
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  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Ground level",
    "population_density": "Rural (<1000 people/square mile)"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [],
  "source": "EF 3.1",
  "identifier": "ab8363b8-4f33-4194-bdf0-6c5b4f480700",
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