ChemSpider 2D Image | carfentrazone-ethyl | C15H14Cl2F3N3O3

carfentrazone-ethyl

  • Molecular FormulaC15H14Cl2F3N3O3
  • Average mass412.191 Da
  • Monoisotopic mass411.036438 Da
  • ChemSpider ID77773

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128639-02-1 [RN]
2-Chloro-3-{2-chloro-5-[4-(difluorométhyl)-3-méthyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophényl}propanoate d'éthyle [French] [ACD/IUPAC Name]
9081231
Affinity
ANNEX I INDEX 607-309-00-5
Benzenepropanoic acid, α,2-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluoro-, ethyl ester [ACD/Index Name]
carfentrazone-ethyl [BSI] [ISO]
DA8343383
Ethyl 2-chloro-3-(2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl)propanoate
Ethyl 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-4-fluorophenyl}propanoate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45Y208AO5K [DBID]
UNII:45Y208AO5K [DBID]
. [DBID]
34079_RIEDEL [DBID]
C11094 [DBID]
F 8426 [DBID]
FMC 116426 [DBID]
HSDB 7253 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D3805
    • Chemical Class:

      An ethyl ester resulting from the formal condensation of the carboxy group of 2-chloro-3-{2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1<element>H</element>-1,2,4-triazol-1-yl]-4-fluoroph enyl}propanoic acid with ethanol. ChEBI CHEBI:138244
  • Gas Chromatography
    • Retention Index (Kovats):

      2572 (estimated with error: 89) NIST Spectra mainlib_290428, replib_366436
    • Retention Index (Normal Alkane):

      2327 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 128639021; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 453.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.1±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 89.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 123.11
ACD/KOC (pH 5.5): 1091.05
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 123.11
ACD/KOC (pH 7.4): 1091.05
Polar Surface Area: 62 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 269.9±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26
    Log Kow (Exper. database match) =  3.36
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000115  (Modified Grain method)
    MP  (exp database):  -22.1 deg C
    BP  (exp database):  352.5 deg C
    VP  (exp database):  1.20E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.474
       log Kow used: 3.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  22 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29666 mg/L
    Wat Sol (Exper. database match) =  22.00
       Exper. Ref:  TOMLIN,C (1997)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.96E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.795E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (exp database)
  Log Kaw used:  -6.917  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3236
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1610  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1865
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E-005 Pa (1.2E-007 mm Hg)
  Log Koa (Koawin est  ): 10.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.00465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.871 
       Mackay model           :  0.938 
       Octanol/air (Koa) model:  0.271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9968 E-12 cm3/molecule-sec
      Half-Life =     2.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6858
      Log Koc:  3.836 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.697E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.708  days   
  Kb Half-Life at pH 7:      17.080  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.887 (BCF = 77.13)
       log Kow used: 3.36 (expkow database)

 Volatilization from Water:
    Henry LC:  2.96E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 4.016E+005  hours   (1.673E+004 days)
    Half-Life from Model Lake : 4.381E+006  hours   (1.825E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0054          51.4         1000       
   Water     5.23            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.385           3.89e+004    0          
     Persistence Time: 7.26e+003 hr




                    

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