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Rpa-202248

2D structure
Flow Object IDfo-a310213c6f148c2b
TypeConsensus
prefLabel
Label Language
Rpa-202248 en
Alt Labels
Label Language Provenance
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 —
3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile en —
alpha-(cyclopropylcarbonyl)-2-(methylsulfonyl)-beta-oxo-4-(trifluoromethyl)benzenepropanenitrile en —
diketonitrile en —
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.
CAS Numbers 143701-75-1
Changes Applied13

Provenance

Field Value
Resolverhybrid_name_cas_v1
Seed SourceEF 3.1
Seed Flow120f11d4-c633-4ec3-9def-d3b83080ea7f

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, 359.043914
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

References

Linked Elementary Flows

UUID Source Unit Context LCIA Factors Consensus Changes
eb593433… EF 3.1 kg Environmental → Air → Aircraft cruise height 2 1
120f11d4… EF 3.1 kg Environmental → Air → Ground level → Rural (<1000 people/square mile) 0 1
13312c6e… EF 3.1 kg Environmental → Air → Ground level → Urban (>1000 people/square mile) 2 1
9e945d4a… EF 3.1 kg Environmental → Air → High stack, >150 meters 2 1
3eb5987a… EF 3.1 kg Environmental → Air → Unknown 2 1
dfa6dcd3… EF 3.1 kg Environmental → Air → Unknown 2 1
203da445… EF 3.1 kg Environmental → Ground → Agricultural 2 1
4e6319f9… EF 3.1 kg Environmental → Ground → Unknown 2 1
21e62d35… EF 3.1 kg Environmental → Water → Ocean 2 1
7a87fa40… EF 3.1 kg Environmental → Water → Surface water 2 1
6d62f156… EF 3.1 kg Environmental → Water → Unknown 2 1
▶

Changes Applied
Elementary Flow Field Old Value New Value Comment
120f11d4… cas_match_labels — {"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'}
13312c6e… cas_match_labels — {"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'}
203da445… cas_match_labels — {"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'}
21e62d35… cas_match_labels — {"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'}
3eb5987a… cas_match_labels — {"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'}
4e6319f9… cas_match_labels — {"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'}
6d62f156… cas_match_labels — {"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'}
7a87fa40… cas_match_labels — {"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'}
9e945d4a… cas_match_labels — {"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'}
d532eaf4… cas_match_labels — {"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'}
dfa6dcd3… cas_match_labels — {"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'}
e246c6a7… cas_match_labels — {"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'}
eb593433… cas_match_labels — {"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'}

Flow Object JSON

{
  "flow_object_id": "fo-a310213c6f148c2b",
  "prefLabel": [
    {
      "@value": "Rpa-202248",
      "@language": "en",
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  "altLabel": [
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      "@value": "2-cyano-3-cyclopropyl-1-[2-(methylsulphonyl)-4-trifluoromethylphenyl] propan-1,3-dione",
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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": "3-cyclopropyl-2-[2-(methylsulfonyl)-4-(trifluoromethyl)benzoyl]-3-oxopropanenitrile",
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    },
    {
      "@value": "alpha-(cyclopropylcarbonyl)-2-(methylsulfonyl)-beta-oxo-4-(trifluoromethyl)benzenepropanenitrile",
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    },
    {
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  "properties": {
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