Rpa-202248

UUID 6d62f156-d021-4458-960e-02875724b436

Flow Object ID fo-a310213c6f148c2b

Source EF 3.1

Context Environmental → Water → Unknown

CAS Numbers 143701-75-1

prefLabel

Language	Value	Provenance
`en`	`Rpa-202248`

altLabel

Language	Value	Provenance
`en`	`2-cyano-3-cyclopropyl-1-[2-(methylsulphonyl)-4-trifluoromethylphenyl] propan-1,3-dione`
`en`	`3-cyclopropyl-1-(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)-1,3-dioxopropane-2-nitrile`
`en`	`alpha-(cyclopropylcarbonyl)-2-(methylsulfonyl)-beta-oxo-4-(trifluoromethyl)benzenepropanenitrile`
`en`	`diketonitrile`
`en`	`3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile`

Definitions

Language	Value	Provenance
`en`	A β-diketone and nitrile resulting from the the degradation of the isoxazole ring of isoxaflutole. The active herbicide of the proherbicide isoxaflutole.

References

Shared Properties

Predicate	Value
Formal charge	`0`
InChIKey	`ZTTKDUXKVPEXCG-UHFFFAOYSA-N`
InChI	`InChI=1S/C15H12F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11H,2-3H2,1H3`
IUPAC name	`2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxo-propanenitrile, 2-(cyclopropanecarbonyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile, 2-(cyclopropanecarbonyl)-3-keto-3-[2-mesyl-4-(trifluoromethyl)phenyl]propionitrile, 2-[cyclopropyl(oxo)methyl]-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile, 2-cyclopropylcarbonyl-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]-3-oxidanylidene-propanenitrile`
Molecular formula	`C15H12F3NO4S`
Molecular mass	`359.325`
Monoisotopic mass	`359.04391`
SMILES	`CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C(C#N)C(=O)C2CC2, CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)C(C#N)C(=O)C1CC1`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`6d62f156-d021-4458-960e-02875724b436`	3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile	Emissions/Emissions to water/Emissions to water, unspecified	kg	`exactMatch`	—

Consolidated Field Provenance

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

Field	Change Count	Latest Time	Transformers	Latest Comment
`cas_match_labels`	1	`—`	consensus_match	group_key=3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['chebi', 'pubchem']; cas_sources={'143701-75-1': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-a310213c6f148c2b: {'143701-75-1': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`cas_match_labels`	`None`	`{'143701-75-1': 'exactMatch'}`	group_key=3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile\|\|dimension=Environmental > media=Air > strata=Ground level > population_density=Rural (<1000 people/square mile); group_sources=['chebi', 'pubchem']; cas_sources={'143701-75-1': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-a310213c6f148c2b: {'143701-75-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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      }
    },
    {
      "@value": "3-cyclopropyl-1-(alpha,alpha,alpha-trifluoro-2-mesyl-p-tolyl)-1,3-dioxopropane-2-nitrile",
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    },
    {
      "@value": "alpha-(cyclopropylcarbonyl)-2-(methylsulfonyl)-beta-oxo-4-(trifluoromethyl)benzenepropanenitrile",
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      }
    },
    {
      "@value": "diketonitrile",
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      }
    },
    {
      "@value": "3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile",
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      "source": {
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        "prov:wasDerivedFrom": "previous prefLabel"
      }
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  "cas_match_labels": {
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  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/6d62f156-d021-4458-960e-02875724b436",
        "skos:prefLabel": "3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile",
        "context": "Emissions/Emissions to water/Emissions to water, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/6d62f156-d021-4458-960e-02875724b436"
      },
      "xkos:mapType": {
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      "provenance": {
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      }
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}