ChemSpider 2D Image | N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]cyclohexanecarboxamide | C22H25N3O

N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]cyclohexanecarboxamide

  • Molecular FormulaC22H25N3O
  • Average mass347.453 Da
  • Monoisotopic mass347.199768 Da
  • ChemSpider ID705095

More details:

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

Cyclohexanecarboxamide, N-[1-[(4-methylphenyl)methyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[1-(4-Methylbenzyl)-1H-benzimidazol-2-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[1-(4-Méthylbenzyl)-1H-benzimidazol-2-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
378210-96-9 [RN]
Cyclohexanecarboxylic acid [1-(4-methyl-benzyl)-1H-benzoimidazol-2-yl]-amide
N-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]cyclohexanecarboxamide
N-{1-[(4-methylphenyl)methyl]-1,3-benzodiazol-2-yl}cyclohexanecarboxamide
N-{1-[(4-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}cyclohexanecarboxamide

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

ChemDiv1_008798 [DBID]
ZINC00274167 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 104.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 5.22
    ACD/BCF (pH 5.5): 5069.22
    ACD/KOC (pH 5.5): 14441.42
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6649.17
    ACD/KOC (pH 7.4): 18942.46
    Polar Surface Area: 47 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 289.2±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-013  (Modified Grain method)
    Subcooled liquid VP: 1.9E-010 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):  0.05088
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -10.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8469
   Biowin2 (Non-Linear Model)     :   0.7930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0323
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4350
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 16.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  3.86E+003 
   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 = 222.6728 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  3.998E+005
      Log Koc:  5.602 

 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 = 3.899 (BCF = 7927)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.527E+008  hours   (3.136E+007 days)
    Half-Life from Model Lake : 8.211E+009  hours   (3.421E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0146          1.15         1000       
   Water     3.93            900          1000       
   Soil      40.6            1.8e+003     1000       
   Sediment  55.5            8.1e+003     0          
     Persistence Time: 2.68e+003 hr

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