ChemSpider 2D Image | Ethyl ({5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}amino)(oxo)acetate | C19H16Cl2N2O3

Ethyl ({5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}amino)(oxo)acetate

  • Molecular FormulaC19H16Cl2N2O3
  • Average mass391.248 Da
  • Monoisotopic mass390.053802 Da
  • ChemSpider ID2235892

More details:

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

({5-Chloro-4-[(4-chlorophényl)(cyano)méthyl]-2-méthylphényl}amino)(oxo)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]amino]-2-oxo-, ethyl ester [ACD/Index Name]
Ethyl ({5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}amino)(oxo)acetate [ACD/IUPAC Name]
Ethyl-({5-chlor-4-[(4-chlorphenyl)(cyan)methyl]-2-methylphenyl}amino)(oxo)acetat [German] [ACD/IUPAC Name]
710977-67-6 [RN]
acetic acid, [[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]amino]oxo-, ethyl ester
ETHYL ({5-CHLORO-4-[(4-CHLOROPHENYL)(CYANO)METHYL]-2-METHYLPHENYL}CARBAMOYL)FORMATE
ethyl (N-{5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}carbamoyl)formate
ethyl 2-((5-chloro-4-((4-chlorophenyl)(cyano)methyl)-2-methylphenyl)amino)-2-oxoacetate
ethyl 2-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylanilino]-2-oxoacetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.608
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.43
    ACD/BCF (pH 5.5): 1374.45
    ACD/KOC (pH 5.5): 6135.77
    ACD/LogD (pH 7.4): 4.43
    ACD/BCF (pH 7.4): 1372.31
    ACD/KOC (pH 7.4): 6126.19
    Polar Surface Area: 79 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 289.2±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.07E-012  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1.356
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -12.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8501  (months      )
   Biowin4 (Primary Survey Model) :   3.2532  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2334
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3293
 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):  1.8E-007 Pa (1.35E-009 mm Hg)
  Log Koa (Koawin est  ): 16.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.7 
       Octanol/air (Koa) model:  1.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0839 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1994
      Log Koc:  3.300 

 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 = 2.134 (BCF = 136.1)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+011  hours   (1.87E+010 days)
    Half-Life from Model Lake : 4.897E+012  hours   (2.04E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       1.27e-005       5.34         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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