ChemSpider 2D Image | pyraflufen-ethyl | C15H13Cl2F3N2O4

pyraflufen-ethyl

  • Molecular FormulaC15H13Cl2F3N2O4
  • Average mass413.176 Da
  • Monoisotopic mass412.020447 Da
  • ChemSpider ID159109

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

{2-Chloro-5-[4-chloro-5-(difluorométhoxy)-1-méthyl-1H-pyrazol-3-yl]-4-fluorophénoxy}acétate d'éthyle [French] [ACD/IUPAC Name]
129630-17-7 [RN]
603-347-1 [EINECS]
Acetic acid, 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]-, ethyl ester [ACD/Index Name]
Ethyl {2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy}acetate [ACD/IUPAC Name]
Ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorophenoxy]acetate
Ethyl-{2-chlor-5-[4-chlor-5-(difluormethoxy)-1-methyl-1H-pyrazol-3-yl]-4-fluorphenoxy}acetat [German] [ACD/IUPAC Name]
pyraflufène-éthyl [French] [ISO]
pyraflufen-ethyl [BSI] [ISO]
T5NNJ A1 CR DG BF EO1VO2& DG EOYFF [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

11519423 [Beilstein] [DBID]
XOC9Q2DLMI [DBID]
UNII:XOC9Q2DLMI [DBID]
UNII-XOC9Q2DLMI [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Organofluoride; Ether; Ester; Herbicide; Synthetic Compound Toxin, Toxin-Target Database T3D4531

    • Chemical Class:

      An ethyl ester resulting from the formal condensation of the carboxy group of pyraflufen with ethanol. A proherbicide for pyraflufen, it is used for the control of broad-leaved weeds and grasses in a variety of crops. ChEBI CHEBI:81828
  • Gas Chromatography

    • Retention Index (Kovats):

      2401 (estimated with error: 89) NIST Spectra mainlib_366488

    • Retention Index (Normal Alkane):

      2355 (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: 129630199; 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, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 445.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 223.2±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 87.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 370.31
ACD/KOC (pH 5.5): 2399.83
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 370.31
ACD/KOC (pH 7.4): 2399.83
Polar Surface Area: 63 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 38.4±7.0 dyne/cm
Molar Volume: 274.9±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    MP  (exp database):  126.5 deg C
    VP  (exp database):  3.59E-05 mm Hg at 0 deg C
    Subcooled liquid VP: 1.47E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1774
       log Kow used: 4.87 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); <1 ppm

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1086 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  TOMLIN,C (1997); <1 ppm

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.382E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1860
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4899  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3470
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0955
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3810 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3725
      Log Koc:  3.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.047 (BCF = 1113)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.918E+005  hours   (4.132E+004 days)
    Half-Life from Model Lake : 1.082E+007  hours   (4.508E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00202         6.06         1000       
   Water     3.18            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  11.5            3.89e+004    0          
     Persistence Time: 8.91e+003 hr

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