ChemSpider 2D Image | N,N'-Bis(3-chlorophenyl)-1,4-cyclohexanedicarboxamide | C20H20Cl2N2O2

N,N'-Bis(3-chlorophenyl)-1,4-cyclohexanedicarboxamide

  • Molecular FormulaC20H20Cl2N2O2
  • Average mass391.291 Da
  • Monoisotopic mass390.090179 Da
  • ChemSpider ID1678594

More details:

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

1,4-Cyclohexanedicarboxamide, N1,N4-bis(3-chlorophenyl)- [ACD/Index Name]
N,N'-Bis(3-chlorophenyl)-1,4-cyclohexanedicarboxamide [ACD/IUPAC Name]
N,N'-Bis(3-chlorophényl)-1,4-cyclohexanedicarboxamide [French] [ACD/IUPAC Name]
N,N'-Bis(3-chlorphenyl)-1,4-cyclohexandicarboxamid [German] [ACD/IUPAC Name]
1,4-cyclohexanedicarboxamide, N,N'-bis(3-chlorophenyl)-
1-N,4-N-bis(3-chlorophenyl)cyclohexane-1,4-dicarboxamide
817566-34-0 [RN]
Cyclohexane-1,4-dicarboxylic acid bis-[(3-chloro-phenyl)-amide]
MFCD05084852
N-(3-chlorophenyl){4-[N-(3-chlorophenyl)carbamoyl]cyclohexyl}carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00850560 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 640.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.5±3.0 kJ/mol
    Flash Point: 340.9±31.5 °C
    Index of Refraction: 1.651
    Molar Refractivity: 105.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2446.76
    ACD/KOC (pH 5.5): 9271.48
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2446.76
    ACD/KOC (pH 7.4): 9271.50
    Polar Surface Area: 58 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 61.6±3.0 dyne/cm
    Molar Volume: 287.5±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-013  (Modified Grain method)
    Subcooled liquid VP: 9.87E-011 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):  0.249
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.976E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -10.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6167
   Biowin2 (Non-Linear Model)     :   0.2322
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8128  (months      )
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0168
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2688
 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):  1.32E-008 Pa (9.87E-011 mm Hg)
  Log Koa (Koawin est  ): 15.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  520 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7932 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.225 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.494E+004
      Log Koc:  4.875 

 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 = 3.036 (BCF = 1087)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.416E+009  hours   (5.899E+007 days)
    Half-Life from Model Lake : 1.545E+010  hours   (6.436E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0343          6.45         1000       
   Water     7.51            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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