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

1-(4-Chlorophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide

  • Molecular FormulaC24H24Cl3N3O
  • Average mass476.826 Da
  • Monoisotopic mass475.098511 Da
  • ChemSpider ID9481064

More details:

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

1-(4-Chlorophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide [ACD/IUPAC Name]
1-(4-Chlorophényl)-N-cycloheptyl-2-(2,4-dichlorophényl)-5-méthyl-1H-imidazole-4-carboxamide [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-N-cycloheptyl-2-(2,4-dichlorphenyl)-5-methyl-1H-imidazol-4-carboxamid [German] [ACD/IUPAC Name]
1H-Imidazole-4-carboxamide, 1-(4-chlorophenyl)-N-cycloheptyl-2-(2,4-dichlorophenyl)-5-methyl- [ACD/Index Name]
1-(4-Chloro-phenyl)-2-(2,4-dichloro-phenyl)-5-methyl-1H-imidazole-4-carboxylic acid cycloheptylamide
CHEMBL176022

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: 1.651
Molar Refractivity: 127.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.69
ACD/LogD (pH 5.5): 6.48
ACD/BCF (pH 5.5): 49821.55
ACD/KOC (pH 5.5): 80157.38
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48296.55
ACD/KOC (pH 7.4): 77703.82
Polar Surface Area: 47 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 349.1±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) =  8.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-016  (Modified Grain method)
    Subcooled liquid VP: 7.41E-013 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):  3.879e-005
       log Kow used: 8.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.68  (KowWin est)
  Log Kaw used:  -13.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8007  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3315
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6590
 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):  9.88E-011 Pa (7.41E-013 mm Hg)
  Log Koa (Koawin est  ): 22.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+004 
       Octanol/air (Koa) model:  2.82E+009 
   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 =  63.8262 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.011 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    :  3.783E+005
      Log Koc:  5.578 

 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 = 2.506 (BCF = 320.6)
       log Kow used: 8.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.253E+012  hours   (5.223E+010 days)
    Half-Life from Model Lake : 1.367E+013  hours   (5.697E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00208         4.02         1000       
   Water     0.607           4.32e+003    1000       
   Soil      51              8.64e+003    1000       
   Sediment  48.4            3.89e+004    0          
     Persistence Time: 1.43e+004 hr

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