ChemSpider 2D Image | (1Z)-N-[(4-Chlorobenzyl)oxy]-2-[(4-chlorophenyl)sulfonyl]-1-phenylethanimine | C21H17Cl2NO3S

(1Z)-N-[(4-Chlorobenzyl)oxy]-2-[(4-chlorophenyl)sulfonyl]-1-phenylethanimine

  • Molecular FormulaC21H17Cl2NO3S
  • Average mass434.336 Da
  • Monoisotopic mass433.030609 Da
  • ChemSpider ID17997180

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-N-[(4-Chlorbenzyl)oxy]-2-[(4-chlorphenyl)sulfonyl]-1-phenylethanimin [German] [ACD/IUPAC Name]
(1Z)-N-[(4-Chlorobenzyl)oxy]-2-[(4-chlorophenyl)sulfonyl]-1-phenylethanimine [ACD/IUPAC Name]
(1Z)-N-[(4-Chlorobenzyl)oxy]-2-[(4-chlorophényl)sulfonyl]-1-phényléthanimine [French] [ACD/IUPAC Name]
Ethanone, 2-[(4-chlorophenyl)sulfonyl]-1-phenyl-, O-[(4-chlorophenyl)methyl]oxime, (1Z)- [ACD/Index Name]
(Z)-[2-(4-chlorobenzenesulfonyl)-1-phenylethylidene][(4-chlorophenyl)methoxy]amine
2-[(4-chlorophenyl)sulfonyl]-1-phenyl-1-ethanone O-(4-chlorobenzyl)oxime
338794-61-9 [RN]
MFCD00202175 [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: 596.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 314.8±32.9 °C
    Index of Refraction: 1.603
    Molar Refractivity: 115.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.87
    ACD/LogD (pH 5.5): 5.56
    ACD/BCF (pH 5.5): 9881.85
    ACD/KOC (pH 5.5): 25182.27
    ACD/LogD (pH 7.4): 5.56
    ACD/BCF (pH 7.4): 9881.85
    ACD/KOC (pH 7.4): 25182.27
    Polar Surface Area: 64 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 335.1±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-011  (Modified Grain method)
    Subcooled liquid VP: 3.56E-009 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):  0.07913
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010641 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -8.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3040
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8481  (months      )
   Biowin4 (Primary Survey Model) :   2.8953  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4671
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9722
 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):  4.75E-007 Pa (3.56E-009 mm Hg)
  Log Koa (Koawin est  ): 13.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32 
       Octanol/air (Koa) model:  6.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3890 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.94E+006
      Log Koc:  6.774 

 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 = 3.243 (BCF = 1751)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+007  hours   (4.46E+005 days)
    Half-Life from Model Lake : 1.168E+008  hours   (4.865E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0763          16.7         1000       
   Water     6.34            1.44e+003    1000       
   Soil      68.5            2.88e+003    1000       
   Sediment  25.1            1.3e+004     0          
     Persistence Time: 3.16e+003 hr

    Click to predict properties on the Chemicalize site


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