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1-ethoxy-2-isothiocyanatobenzene

UUID a456468b-92f6-4f91-a014-52113caffd3b
Flow Object IDfo-32c37b587e6fd25f
Source EF 3.1
Context Environmental → Water → Ocean
CAS Numbers 2373-38-8
EC Numbers 219-147-9
prefLabel ⓘ
Language Value Provenance
en 1-ethoxy-2-isothiocyanatobenzene
altLabel ⓘ
Language Value Provenance
en Aerosol MA 80
en Aerosol MA 80I
en Aerosol MA 80PG
en Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1)
en Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt
en DNS 80
en MA 80
en Sodium bis(1,3-dimethylbutyl) sulfosuccinate
en Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt
en Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt
en Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt
References
Shared Properties
Predicate Value
InChIKey BTJYKXPSPBJJDQ-UHFFFAOYSA-M, MAHMRCJOZYLGOW-UHFFFAOYSA-N, XHEDTHUFPRAWPH-UHFFFAOYSA-N
InChI InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);, InChI=1S/C16H30O7S.Na/c1-10(2)7-12(5)22-15(17)9-14(24(19,20)21)16(18)23-13(6)8-11(3)4;/h10-14H,7-9H2,1-6H3,(H,19,20,21);/q;+1/p-1, InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3
IUPAC name 1-ethoxy-2-isothiocyanato-benzene, 1-ethoxy-2-isothiocyanatobenzene, sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-diketo-butane-2-sulfonate, sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxo-butane-2-sulfonate, sodium 1,4-bis(4-methylpentan-2-yloxy)-1,4-bis(oxidanylidene)butane-2-sulfonate, sodium 1,4-bis(4-methylpentan-2-yloxy)-1,4-dioxo-2-butanesulfonate, sodium 1,4-bis(4-methylpentan-2-yloxy)-1,4-dioxobutane-2-sulfonate
Molecular formula C16H29NaO7S, C16H30NaO7S, C9H9NOS
SMILES CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)O.[Na], CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)[O-].[Na+], CCOC1=CC=CC=C1N=C=S

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 a456468b-92f6-4f91-a014-52113caffd3b sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate Emissions/Emissions to water/Emissions to sea 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=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; added Common Chemistry CAS names as altLabel: Aerosol MA 80, Aerosol MA 80I, Aerosol MA 80PG, Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1), Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, DNS 80, MA 80, Sodium bis(1,3-dimethylbutyl) sulfosuccinate, Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt; object_uuid=fo-32c37b587e6fd25f
cas_match_labels 1 — consensus_match group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory', 'pubchem']; cas_sources={'2373-38-8': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-32c37b587e6fd25f: {'2373-38-8': 'exactMatch'}
prefLabel 1 — consensus_match group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1762; pubchem_entropy=3.7025; current_score=4.6762; pubchem_score=3.9925; score_improvement=0.6837; threshold=0.400; min_margin=0.400; object_uuid=fo-32c37b587e6fd25f

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyOcean

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': '1-ethoxy-2-isothiocyanatobenzene', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'name:1-ethoxy-2-isothiocyanatobenzene', 'https://pubchem.ncbi.nlm.nih.gov/compound/123407'], 'prov:wasDerivedFrom': 'pubchem preferred label selection'}}] group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; set prefLabel for unique CAS in context using entropy rule; selected=pubchem; current_entropy=4.1762; pubchem_entropy=3.7025; current_score=4.6762; pubchem_score=3.9925; score_improvement=0.6837; threshold=0.400; min_margin=0.400; object_uuid=fo-32c37b587e6fd25f
altLabel None [{'@value': 'Sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate', '@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=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; added current EF name as altLabel when prefLabel differs; object_uuid=fo-32c37b587e6fd25f
altLabel [{'@value': 'Sodium 1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate', '@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': 'Aerosol MA 80', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aerosol MA 80I', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Aerosol MA 80PG', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1)', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'DNS 80', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'MA 80', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Sodium bis(1,3-dimethylbutyl) sulfosuccinate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2373-38-8', 'https://commonchemistry.cas.org/detail?cas_rn=2373-38-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); cas=2373-38-8; added Common Chemistry CAS names as altLabel: Aerosol MA 80, Aerosol MA 80I, Aerosol MA 80PG, Butanedioic acid, 2-sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt (1:1), Butanedioic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, DNS 80, MA 80, Sodium bis(1,3-dimethylbutyl) sulfosuccinate, Succinic acid, sulfo-, 1,4-bis(1,3-dimethylbutyl) ester, sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, <em>S</em>-sodium salt, Succinic acid, sulfo-, bis(1,3-dimethylbutyl) ester, sodium salt; object_uuid=fo-32c37b587e6fd25f
cas_match_labels None {'2373-38-8': 'exactMatch'} group_key=sodium1,4-bis(1,3-dimethylbutoxy)-1,4-dioxobutane-2-sulfonate||dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['ec_inventory', 'pubchem']; cas_sources={'2373-38-8': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-32c37b587e6fd25f: {'2373-38-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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  "name": null,
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  "context": {
    "dimension": "Environmental",
    "media": "Water",
    "water_body": "Ocean"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
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      "name": "Ecotoxicity, freshwater",
      "methodology": "Environmental Footprint",
      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 3.5362e-6
    },
    {
      "method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
      "name": "Human toxicity, non-cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 2.554e-11
    },
    {
      "method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
      "name": "Human toxicity, non-cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Non-cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh)",
      "characterization_factor": 2.554e-11
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    {
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      "name": "Ecotoxicity, freshwater_organics",
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      "impact_category": "Aquatic eco-toxicity",
      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 3.5362e-6
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  "source": "EF 3.1",
  "identifier": "a456468b-92f6-4f91-a014-52113caffd3b",
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      "source_metadata": {
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        "original_context": [
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          "Emissions to water",
          "Emissions to sea water"
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  "prefLabel": [
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      "@value": "1-ethoxy-2-isothiocyanatobenzene",
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