ChemSpider 2D Image | (Z)-N-[(4-Chlorobenzyl)oxy]-1-[2-(4-chlorophenyl)cyclopropyl]-1-(4-methoxyphenyl)methanimine | C24H21Cl2NO2

(Z)-N-[(4-Chlorobenzyl)oxy]-1-[2-(4-chlorophenyl)cyclopropyl]-1-(4-methoxyphenyl)methanimine

  • Molecular FormulaC24H21Cl2NO2
  • Average mass426.335 Da
  • Monoisotopic mass425.094940 Da
  • ChemSpider ID17996285

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-N-[(4-Chlorbenzyl)oxy]-1-[2-(4-chlorphenyl)cyclopropyl]-1-(4-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(Z)-N-[(4-Chlorobenzyl)oxy]-1-[2-(4-chlorophenyl)cyclopropyl]-1-(4-methoxyphenyl)methanimine [ACD/IUPAC Name]
(Z)-N-[(4-Chlorobenzyl)oxy]-1-[2-(4-chlorophényl)cyclopropyl]-1-(4-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
Methanone, [2-(4-chlorophenyl)cyclopropyl](4-methoxyphenyl)-, O-[(4-chlorophenyl)methyl]oxime, (Z)- [ACD/Index Name]
(Z)-{[2-(4-chlorophenyl)cyclopropyl](4-methoxyphenyl)methylidene}[(4-chlorophenyl)methoxy]amine
[2-(4-chlorophenyl)cyclopropyl](4-methoxyphenyl)methanone O-(4-chlorobenzyl)oxime
338962-91-7 [RN]
MFCD01315576 [MDL number]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 549.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.9±3.0 kJ/mol
    Flash Point: 286.3±32.9 °C
    Index of Refraction: 1.609
    Molar Refractivity: 117.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 7.19
    ACD/LogD (pH 5.5): 6.78
    ACD/BCF (pH 5.5): 83353.66
    ACD/KOC (pH 5.5): 115871.79
    ACD/LogD (pH 7.4): 6.78
    ACD/BCF (pH 7.4): 83353.66
    ACD/KOC (pH 7.4): 115871.79
    Polar Surface Area: 31 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 340.1±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-010  (Modified Grain method)
    Subcooled liquid VP: 3.06E-008 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):  0.0003744
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5711e-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 :   2.50E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -5.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3663
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7108  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9105  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2829
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1844
 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):  4.08E-006 Pa (3.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2762 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.135E+007
      Log Koc:  7.496 

 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 = 3.574 (BCF = 3747)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.836E+004  hours   (2015 days)
    Half-Life from Model Lake : 5.277E+005  hours   (2.199E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0231          8.48         1000       
   Water     0.708           4.32e+003    1000       
   Soil      43.7            8.64e+003    1000       
   Sediment  55.6            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement