ChemSpider 2D Image | (E)-1-{4-[(4-Chlorobenzyl)oxy]-3-methoxyphenyl}-N-{[3-(trifluoromethyl)benzyl]oxy}methanimine | C23H19ClF3NO3


  • Molecular FormulaC23H19ClF3NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5285922
  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-{4-[(4-Chlorbenzyl)oxy]-3-methoxyphenyl}-N-{[3-(trifluormethyl)benzyl]oxy}methanimin [German] [ACD/IUPAC Name]
(E)-1-{4-[(4-Chlorobenzyl)oxy]-3-methoxyphenyl}-N-{[3-(trifluoromethyl)benzyl]oxy}methanimine [ACD/IUPAC Name]
(E)-1-{4-[(4-Chlorobenzyl)oxy]-3-méthoxyphényl}-N-{[3-(trifluorométhyl)benzyl]oxy}méthanimine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-[(4-chlorophenyl)methoxy]-3-methoxy-, O-[[3-(trifluoromethyl)phenyl]methyl]oxime [ACD/Index Name]

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

No predicted properties have been calculated for this compound.

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

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.001719
       log Kow used: 6.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8005e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.577E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.95  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0944
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3692  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2078
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3210
 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):  1.45E-005 Pa (1.09E-007 mm Hg)
  Log Koa (Koawin est  ): 13.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.206 
       Octanol/air (Koa) model:  3.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.882 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1700 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.704E+007
      Log Koc:  7.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.655 (BCF = 4.514e+004)
       log Kow used: 6.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.392E+004  hours   (3080 days)
    Half-Life from Model Lake : 8.066E+005  hours   (3.361E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.82  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.04  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       0.0149          4.65         1000       
   Water     0.81            4.32e+003    1000       
   Soil      43.8            8.64e+003    1000       
   Sediment  55.4            3.89e+004    0          
     Persistence Time: 1.12e+004 hr


Click to predict properties on the Chemicalize site

Feedback Form