ChemSpider 2D Image | Lactofen | C19H15ClF3NO7

Lactofen

  • Molecular FormulaC19H15ClF3NO7
  • Average mass461.773 Da
  • Monoisotopic mass461.048920 Da
  • ChemSpider ID56077

More details:






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

1-Ethoxy-1-oxo-2-propanyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate [ACD/IUPAC Name]
1-Ethoxy-1-oxo-2-propanyl-5-[2-chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoat [German] [ACD/IUPAC Name]
1-Ethoxy-1-oxopropan-2-yl-5-[2-chlor-4-(trifluormethyl)phenoxy]-2-nitrobenzoat [German]
2-Ethoxy-1-methyl-2-oxoethyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
5-[2-Chloro-4-(trifluorométhyl)phénoxy]-2-nitrobenzoate de 1-éthoxy-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
77501-63-4 [RN]
Benzoic acid, 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-, 2-ethoxy-1-methyl-2-oxoethyl ester [ACD/Index Name]
FXFFR CG DOR DNW CVOY1&VO2 [WLN]
L44N8UV47O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EPA Pesticide Chemical Code 128888 [DBID]
HSDB 6991 [DBID]
PPG 844 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.6±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1720.97
ACD/KOC (pH 5.5): 7207.16
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1720.97
ACD/KOC (pH 7.4): 7207.16
Polar Surface Area: 108 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 325.1±3.0 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) =  4.92
    Log Kow (Exper. database match) =  4.81
       Exper. Ref:  Nandihalli,UB et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-009  (Modified Grain method)
    Subcooled liquid VP: 2.99E-007 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):  0.0399
       log Kow used: 4.81 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.1 mg/L ( deg C)
        Exper. Ref:  REDDY,KN ET AL (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021883 mg/L
    Wat Sol (Exper. database match) =  0.10
       Exper. Ref:  REDDY,KN ET AL (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (exp database)
  Log Kaw used:  -7.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0001
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5118  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1301
 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):  3.99E-005 Pa (2.99E-007 mm Hg)
  Log Koa (Koawin est  ): 12.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.731 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2063 E-12 cm3/molecule-sec
      Half-Life =     3.336 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.544E+004
      Log Koc:  4.405 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.147E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.367  days   
  Kb Half-Life at pH 7:       1.023  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.004 (BCF = 1009)
       log Kow used: 4.81 (expkow database)

 Volatilization from Water:
    Henry LC:  5.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+006  hours   (9.149E+004 days)
    Half-Life from Model Lake : 2.395E+007  hours   (9.981E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00382         80.1         1000       
   Water     3.22            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  10.2            3.89e+004    0          
     Persistence Time: 8.98e+003 hr




                    

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