ChemSpider 2D Image | N-{3-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}cyclohexanecarboxamide | C24H28ClN3O

N-{3-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}cyclohexanecarboxamide

  • Molecular FormulaC24H28ClN3O
  • Average mass409.952 Da
  • Monoisotopic mass409.192078 Da
  • ChemSpider ID11994308

More details:

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

Cyclohexanecarboxamide, N-[3-[1-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-yl]propyl]- [ACD/Index Name]
N-{3-[1-(3-Chlorbenzyl)-1H-benzimidazol-2-yl]propyl}cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-{3-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}cyclohexanecarboxamide [ACD/IUPAC Name]
N-{3-[1-(3-Chlorobenzyl)-1H-benzimidazol-2-yl]propyl}cyclohexanecarboxamide [French] [ACD/IUPAC Name]
883633-90-7 [RN]
Cyclohexanecarboxylic acid {3-[1-(3-chloro-benzyl)-1H-benzoimidazol-2-yl]-propyl}-amide
N-(3-{1-[(3-chlorophenyl)methyl]benzimidazol-2-yl}propyl)cyclohexylcarboxamide
N-[3-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 664.1±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.7±3.0 kJ/mol
    Flash Point: 355.4±29.6 °C
    Index of Refraction: 1.634
    Molar Refractivity: 118.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 3715.36
    ACD/KOC (pH 5.5): 11113.63
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5586.67
    ACD/KOC (pH 7.4): 16711.20
    Polar Surface Area: 47 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 47.4±7.0 dyne/cm
    Molar Volume: 331.5±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-014  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.009009
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040066 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -10.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6348
   Biowin2 (Non-Linear Model)     :   0.1737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9575  (months      )
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2104
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5353
 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):  2.03E-009 Pa (1.52E-011 mm Hg)
  Log Koa (Koawin est  ): 17.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+003 
       Octanol/air (Koa) model:  2.74E+004 
   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 = 121.9701 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 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    :  1.885E+006
      Log Koc:  6.275 

 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 = 4.232 (BCF = 1.704e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.148E+009  hours   (8.948E+007 days)
    Half-Life from Model Lake : 2.343E+010  hours   (9.762E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0182          2.1          1000       
   Water     2.02            1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  62.3            1.3e+004     0          
     Persistence Time: 4.48e+003 hr

    Click to predict properties on the Chemicalize site


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