ChemSpider 2D Image | Methyl (methoxyimino)(2-{[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate | C20H19F3N2O4

Methyl (methoxyimino)(2-{[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate

  • Molecular FormulaC20H19F3N2O4
  • Average mass408.371 Da
  • Monoisotopic mass408.129700 Da
  • ChemSpider ID184716

More details:

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

(Méthoxyimino)(2-{[({1-[3-(trifluorométhyl)phényl]éthylidène}amino)oxy]méthyl}phényl)acétate de méthyle [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-(methoxyimino)-2-[[[[1-[3-(trifluoromethyl)phenyl]ethylidene]amino]oxy]methyl]-, methyl ester [ACD/Index Name]
Methyl (methoxyimino)(2-{[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxy]methyl}phenyl)acetate [ACD/IUPAC Name]
Methyl-(methoxyimino)(2-{[({1-[3-(trifluormethyl)phenyl]ethyliden}amino)oxy]methyl}phenyl)acetat [German] [ACD/IUPAC Name]
(2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid methyl ester
141517-21-7 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 470.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.3±31.5 °C
Index of Refraction: 1.511
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2879.25
ACD/KOC (pH 5.5): 10417.10
ACD/LogD (pH 7.4): 4.85
ACD/BCF (pH 7.4): 2879.25
ACD/KOC (pH 7.4): 10417.10
Polar Surface Area: 69 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 335.0±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) =  6.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  0.006087
       log Kow used: 6.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.961E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.62  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2069
   Biowin2 (Non-Linear Model)     :   0.0124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9240  (months      )
   Biowin4 (Primary Survey Model) :   3.2131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0956
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0016
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  0.234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0400 E-12 cm3/molecule-sec
      Half-Life =     1.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.345E+006
      Log Koc:  6.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-004  L/mol-sec
  Kb Half-Life at pH 8:      77.391  years  
  Kb Half-Life at pH 7:     773.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.394 (BCF = 2.477e+004)
       log Kow used: 6.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+004  hours   (460.8 days)
    Half-Life from Model Lake : 1.208E+005  hours   (5034 days)

 Removal In Wastewater Treatment:
    Total removal:              93.58  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.116           36.5         1000       
   Water     1.64            1.44e+003    1000       
   Soil      38.5            2.88e+003    1000       
   Sediment  59.7            1.3e+004     0          
     Persistence Time: 5.14e+003 hr

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