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4-[(4-aminophenyl)methyl]aniline

UUID 08a91e70-3ddc-11dd-9ade-0050c2490048
Flow Object IDfo-1728d9aa23ddbc60
Source EF 3.1
Context Environmental → Water → Surface water
CAS Numbers 13552-44-8
EC Numbers 236-934-2
prefLabel ⓘ
Language Value Provenance
en 4-[(4-aminophenyl)methyl]aniline
altLabel ⓘ
Language Value Provenance
en 4,4′-Diaminodiphenylmethane dihydrochloride
en 4,4′-Methylenedianiline dihydrochloride
en <em>p</em>,<em>p</em>′-Methylenedianiline dihydrochloride
en Aniline, 4,4′-methylenedi-, dihydrochloride
en Benzenamine, 4,4′-methylenebis-, dihydrochloride
en Benzenamine, 4,4′-methylenebis-, hydrochloride (1:2)
References
Shared Properties
Predicate Value
InChIKey MXNNTNFLRICRPT-UHFFFAOYSA-N, NORZRJZMVPBSIJ-UHFFFAOYSA-N, YBRVSVVVWCFQMG-UHFFFAOYSA-N
InChI InChI=1S/C13H14N2.2ClH/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;;/h1-8H,9,14-15H2;2*1H, InChI=1S/C13H14N2.ClH/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;/h1-8H,9,14-15H2;1H, InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
IUPAC name 4-[(4-aminophenyl)methyl]aniline, 4-[(4-aminophenyl)methyl]aniline;dihydrochloride, 4-[(4-aminophenyl)methyl]aniline;hydrochloride, [4-(4-aminobenzyl)phenyl]amine, [4-(4-aminobenzyl)phenyl]amine;dihydrochloride, [4-(4-aminobenzyl)phenyl]amine;hydrochloride, [4-(4-ammoniobenzyl)phenyl]ammonium dichloride, [4-[(4-ammoniophenyl)methyl]phenyl]ammonium dichloride, [4-[(4-azaniumylphenyl)methyl]phenyl]ammonium dichloride, [4-[(4-azaniumylphenyl)methyl]phenyl]azanium dichloride
Molecular formula C13H14N2, C13H15ClN2, C13H16Cl2N2
SMILES C1=CC(=CC=C1CC2=CC=C(C=C2)N)N, C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl, C1=CC(=CC=C1CC2=CC=C(C=C2)N)N.Cl.Cl, C1=CC(=CC=C1CC2=CC=C(C=C2)[NH3+])[NH3+].[Cl-].[Cl-]

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 08a91e70-3ddc-11dd-9ade-0050c2490048 4,4'-methylenebisbenzenamine dihydrochloride

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 4,4'-methylenebisbenzenamine dihydrochloride Emissions/Emissions to water/Emissions to fresh water 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=4,4'-methylenebisbenzenaminedihydrochloride||dimension=Environmental > media=Water > water_body=Unknown; cas=13552-44-8; added Common Chemistry CAS names as altLabel: 4,4′-Diaminodiphenylmethane dihydrochloride, 4,4′-Methylenedianiline dihydrochloride, <em>p</em>,<em>p</em>′-Methylenedianiline dihydrochloride, Aniline, 4,4′-methylenedi-, dihydrochloride, Benzenamine, 4,4′-methylenebis-, dihydrochloride, Benzenamine, 4,4′-methylenebis-, hydrochloride (1:2); object_uuid=fo-1728d9aa23ddbc60
cas_match_labels 1 — consensus_match group_key=4,4'-methylenebisbenzenaminedihydrochloride||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'13552-44-8': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1728d9aa23ddbc60: {'13552-44-8': 'exactMatch'}
prefLabel 1 — consensus_match group_key=4,4'-methylenebisbenzenaminedihydrochloride||dimension=Environmental > media=Water > water_body=Unknown; cas=13552-44-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8429; pubchem_entropy=3.4595; current_score=4.2429; pubchem_score=3.7195; score_improvement=0.5234; threshold=0.400; min_margin=0.400; object_uuid=fo-1728d9aa23ddbc60

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodySurface water

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': "4,4'-methylenebisbenzenamine Dihydrochloride", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '4-[(4-aminophenyl)methyl]aniline', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13552-44-8', 'name:4-[(4-aminophenyl)methyl]aniline', 'https://pubchem.ncbi.nlm.nih.gov/compound/7577'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=4,4'-methylenebisbenzenaminedihydrochloride||dimension=Environmental > media=Water > water_body=Unknown; cas=13552-44-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=3.8429; pubchem_entropy=3.4595; current_score=4.2429; pubchem_score=3.7195; score_improvement=0.5234; threshold=0.400; min_margin=0.400; object_uuid=fo-1728d9aa23ddbc60
altLabel None [{'@value': "4,4'-methylenebisbenzenamine Dihydrochloride", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] group_key=4,4'-methylenebisbenzenaminedihydrochloride||dimension=Environmental > media=Water > water_body=Unknown; cas=13552-44-8; added current EF name as altLabel when prefLabel differs; object_uuid=fo-1728d9aa23ddbc60
altLabel [{'@value': "4,4'-methylenebisbenzenamine Dihydrochloride", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original EF name retained as altLabel'}}] [{'@value': '4,4′-Diaminodiphenylmethane dihydrochloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13552-44-8', 'https://commonchemistry.cas.org/detail?cas_rn=13552-44-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4,4′-Methylenedianiline dihydrochloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13552-44-8', 'https://commonchemistry.cas.org/detail?cas_rn=13552-44-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>p</em>,<em>p</em>′-Methylenedianiline dihydrochloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13552-44-8', 'https://commonchemistry.cas.org/detail?cas_rn=13552-44-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aniline, 4,4′-methylenedi-, dihydrochloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13552-44-8', 'https://commonchemistry.cas.org/detail?cas_rn=13552-44-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Benzenamine, 4,4′-methylenebis-, dihydrochloride', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13552-44-8', 'https://commonchemistry.cas.org/detail?cas_rn=13552-44-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Benzenamine, 4,4′-methylenebis-, hydrochloride (1:2)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:13552-44-8', 'https://commonchemistry.cas.org/detail?cas_rn=13552-44-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=4,4'-methylenebisbenzenaminedihydrochloride||dimension=Environmental > media=Water > water_body=Unknown; cas=13552-44-8; added Common Chemistry CAS names as altLabel: 4,4′-Diaminodiphenylmethane dihydrochloride, 4,4′-Methylenedianiline dihydrochloride, <em>p</em>,<em>p</em>′-Methylenedianiline dihydrochloride, Aniline, 4,4′-methylenedi-, dihydrochloride, Benzenamine, 4,4′-methylenebis-, dihydrochloride, Benzenamine, 4,4′-methylenebis-, hydrochloride (1:2); object_uuid=fo-1728d9aa23ddbc60
cas_match_labels None {'13552-44-8': 'exactMatch'} group_key=4,4'-methylenebisbenzenaminedihydrochloride||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'13552-44-8': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-1728d9aa23ddbc60: {'13552-44-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "general_comment": "Correct mapping CAS and flow to be verified: yet unclear whether this is the sodium-, hydrochloride-, calcium-, potassium- or other salt or the pure substance that is emitted. Note that the CAS No is the relevant identifier, to which also the ILCD LCIA characterisation factors relate. Reference elementary flow of the International Reference Life Cycle Data System (ILCD).",
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      "methodology": "Environmental Footprint",
      "impact_category": "Cancer human health effects",
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      "characterization_factor": 5.7325e-6
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      "name": "Human toxicity, cancer_organics",
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