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Benthiavalicarb isopropyl

UUID 81039586-3802-42a9-8b7f-294da5c49b5a
Flow Object IDfo-01b0cc63a03849bc
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 177406-68-7
EC Numbers 605-799-5
prefLabel
Language Value Provenance
en Benthiavalicarb isopropyl
altLabel ⓘ
Language Value Provenance
en 1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate
en isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate
en isopropyl [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamate
en 1-Methylethyl [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamate
en Bensaijunan
en Carbamic acid, <em>N</em>-[(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester
en Carbamic acid, [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester
en Carbamic acid, [1-[[[1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, [<em>S</em>-(<em>R</em>*,<em>S</em>*)]-
en Isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate
Definitions
Language Value Provenance
en A carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey USRKFGIXLGKMKU-ABAIWWIYSA-N
InChI InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15+/m1/s1
IUPAC name N-[(1S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl]-2-methyl-propyl]carbamic acid isopropyl ester, N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid propan-2-yl ester, isopropyl N-[(1S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl]-2-methyl-propyl]carbamate, propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoranyl-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate, propan-2-yl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular formula C18H24FN3O3S
Molecular mass 381.473
Monoisotopic mass 381.15224
SMILES CC(C)C(C(=O)NC(C)C1=NC2=C(S1)C=C(C=C2)F)NC(=O)OC(C)C, CC(C)OC(=O)N[C@H](C(=O)N[C@H](C)c1nc2ccc(F)cc2s1)C(C)C, C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 81039586-3802-42a9-8b7f-294da5c49b5a isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 isopropyl [(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate Emissions/Emissions to air/Emissions to air, unspecified kg exactMatch —

Consolidated Field Provenance

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

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=isopropyl[(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=177406-68-7; added Common Chemistry CAS names as altLabel: 1-Methylethyl [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamate, Bensaijunan, Carbamic acid, <em>N</em>-[(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, Carbamic acid, [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, Carbamic acid, [1-[[[1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, [<em>S</em>-(<em>R</em>*,<em>S</em>*)]-; object_uuid=fo-01b0cc63a03849bc
cas_match_labels 1 — consensus_match group_key=isopropyl[(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['chebi']; cas_sources={'177406-68-7': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-01b0cc63a03849bc: {'177406-68-7': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel [{'@value': '1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'benthiavalicarb isopropyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:benthiavalicarb isopropyl', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'isopropyl [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:isopropyl [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamate', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:1-methylethyl ((1S)-1-((((1R)-1-(6-fluoro-2-benzothiazolyl)ethyl)amino)carbonyl)-2-methylpropyl)carbamate', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'benthiavalicarb isopropyl', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:benthiavalicarb isopropyl', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:isopropyl ((S)-1-{((1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl)carbamoyl}-2-methylpropyl)carbamate', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'isopropyl [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:isopropyl [(2S)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino}-3-methyl-1-oxobutan-2-yl]carbamate', 'http://purl.obolibrary.org/obo/CHEBI_81732', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '1-Methylethyl [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:177406-68-7', 'https://commonchemistry.cas.org/detail?cas_rn=177406-68-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Bensaijunan', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:177406-68-7', 'https://commonchemistry.cas.org/detail?cas_rn=177406-68-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Carbamic acid, <em>N</em>-[(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:177406-68-7', 'https://commonchemistry.cas.org/detail?cas_rn=177406-68-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Carbamic acid, [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:177406-68-7', 'https://commonchemistry.cas.org/detail?cas_rn=177406-68-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Carbamic acid, [1-[[[1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, [<em>S</em>-(<em>R</em>*,<em>S</em>*)]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:177406-68-7', 'https://commonchemistry.cas.org/detail?cas_rn=177406-68-7'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=isopropyl[(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=177406-68-7; added Common Chemistry CAS names as altLabel: 1-Methylethyl [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]carbamate, Bensaijunan, Carbamic acid, <em>N</em>-[(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, Carbamic acid, [(1<em>S</em>)-1-[[[(1<em>R</em>)-1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, Carbamic acid, [1-[[[1-(6-fluoro-2-benzothiazolyl)ethyl]amino]carbonyl]-2-methylpropyl]-, 1-methylethyl ester, [<em>S</em>-(<em>R</em>*,<em>S</em>*)]-; object_uuid=fo-01b0cc63a03849bc
cas_match_labels None {'177406-68-7': 'exactMatch'} group_key=isopropyl[(s)-1-{[(r)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['chebi']; cas_sources={'177406-68-7': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-01b0cc63a03849bc: {'177406-68-7': '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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  "context": {
    "dimension": "Environmental",
    "media": "Air",
    "strata": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 160.38
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      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 2.9153e-6
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    {
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      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
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