ChemSpider 2D Image | N-Cyclohexyl-1-[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]-4-piperidinecarboxamide | C27H34N4O

N-Cyclohexyl-1-[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]-4-piperidinecarboxamide

  • Molecular FormulaC27H34N4O
  • Average mass430.585 Da
  • Monoisotopic mass430.273254 Da
  • ChemSpider ID20286893

More details:

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

4-Piperidinecarboxamide, N-cyclohexyl-1-[1-[(4-methylphenyl)methyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
N-Cyclohexyl-1-[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-1-[1-(4-methylbenzyl)-1H-benzimidazol-2-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Cyclohexyl-1-[1-(4-méthylbenzyl)-1H-benzimidazol-2-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]

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: 1.654
Molar Refractivity: 128.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 123.71
ACD/KOC (pH 5.5): 346.84
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 3804.01
ACD/KOC (pH 7.4): 10664.88
Polar Surface Area: 50 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 48.6±7.0 dyne/cm
Molar Volume: 351.7±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-015  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.003062
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.108E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -12.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6021
   Biowin2 (Non-Linear Model)     :   0.1130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8637  (months      )
   Biowin4 (Primary Survey Model) :   3.0754  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2732
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9504
 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):  2.44E-010 Pa (1.83E-012 mm Hg)
  Log Koa (Koawin est  ): 19.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+004 
       Octanol/air (Koa) model:  5.47E+006 
   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 = 264.4005 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.127 Min
   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    :  1.284E+006
      Log Koc:  6.109 

 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 = 4.538 (BCF = 3.451e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.93E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.753E+011  hours   (7.305E+009 days)
    Half-Life from Model Lake : 1.913E+012  hours   (7.969E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00605         0.971        1000       
   Water     1.56            1.44e+003    1000       
   Soil      36.1            2.88e+003    1000       
   Sediment  62.3            1.3e+004     0          
     Persistence Time: 5.01e+003 hr

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