ChemSpider 2D Image | 5-(4-Chlorophenyl)-N-cyclohexyl-4-(2,4-dichlorophenyl)-N,1-dimethyl-1H-imidazole-2-carboxamide | C24H24Cl3N3O

5-(4-Chlorophenyl)-N-cyclohexyl-4-(2,4-dichlorophenyl)-N,1-dimethyl-1H-imidazole-2-carboxamide

  • Molecular FormulaC24H24Cl3N3O
  • Average mass476.826 Da
  • Monoisotopic mass475.098511 Da
  • ChemSpider ID8402965

More details:






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

1H-Imidazole-2-carboxamide, 5-(4-chlorophenyl)-N-cyclohexyl-4-(2,4-dichlorophenyl)-N,1-dimethyl- [ACD/Index Name]
5-(4-Chlorophenyl)-N-cyclohexyl-4-(2,4-dichlorophenyl)-N,1-dimethyl-1H-imidazole-2-carboxamide [ACD/IUPAC Name]
5-(4-Chlorophényl)-N-cyclohexyl-4-(2,4-dichlorophényl)-N,1-diméthyl-1H-imidazole-2-carboxamide [French] [ACD/IUPAC Name]
5-(4-Chlorphenyl)-N-cyclohexyl-4-(2,4-dichlorphenyl)-N,1-dimethyl-1H-imidazol-2-carboxamid [German] [ACD/IUPAC Name]
5-(4-Chloro-phenyl)-4-(2,4-dichloro-phenyl)-1-methyl-1H-imidazole-2-carboxylic acid cyclohexyl-methyl-amide
CHEMBL181631

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

Density: 1.3±0.1 g/cm3
Boiling Point: 579.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 304.0±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 128.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15687.66
ACD/KOC (pH 5.5): 35026.97
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15733.61
ACD/KOC (pH 7.4): 35129.57
Polar Surface Area: 38 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 46.8±7.0 dyne/cm
Molar Volume: 354.4±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) =  7.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-015  (Modified Grain method)
    Subcooled liquid VP: 6.1E-012 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):  0.0002596
       log Kow used: 7.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.337E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.72  (KowWin est)
  Log Kaw used:  -10.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1834
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4714  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8692  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3919
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3264
 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):  8.13E-010 Pa (6.1E-012 mm Hg)
  Log Koa (Koawin est  ): 18.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E+003 
       Octanol/air (Koa) model:  4.55E+005 
   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 =  72.4708 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 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    :  2.601E+005
      Log Koc:  5.415 

 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 = 3.830 (BCF = 6766)
       log Kow used: 7.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+009  hours   (7.698E+007 days)
    Half-Life from Model Lake : 2.015E+010  hours   (8.398E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0119          3.54         1000       
   Water     0.732           4.32e+003    1000       
   Soil      42.3            8.64e+003    1000       
   Sediment  56.9            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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