ChemSpider 2D Image | N-[2-(1-Azepanylmethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide | C22H32N4O

N-[2-(1-Azepanylmethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide

  • Molecular FormulaC22H32N4O
  • Average mass368.516 Da
  • Monoisotopic mass368.257599 Da
  • ChemSpider ID20316975

More details:

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

Cyclohexanecarboxamide, N-[2-[(hexahydro-1H-azepin-1-yl)methyl]-1-methyl-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-[2-(1-Azepanylmethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[2-(1-Azepanylmethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[2-(1-Azépanylméthyl)-1-méthyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
931330-46-0 [RN]
Cyclohexanecarboxylic acid (2-azepan-1-ylmethyl-1-methyl-1H-benzoimidazol-5-yl)-amide
N-[2-(azepan-1-ylmethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide
N-[2-(azepan-1-ylmethyl)-1-methylbenzimidazol-5-yl]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: 603.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.7±3.0 kJ/mol
    Flash Point: 318.5±25.9 °C
    Index of Refraction: 1.643
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 3.57
    ACD/KOC (pH 5.5): 18.45
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 186.17
    ACD/KOC (pH 7.4): 962.29
    Polar Surface Area: 50 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 48.2±7.0 dyne/cm
    Molar Volume: 300.0±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-013  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  0.8234
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.014E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5770
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0758  (months      )
   Biowin4 (Primary Survey Model) :   3.2335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1436
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4605
 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):  1.51E-008 Pa (1.13E-010 mm Hg)
  Log Koa (Koawin est  ): 16.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  199 
       Octanol/air (Koa) model:  1.26E+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 = 231.5664 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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    :  3.127E+005
      Log Koc:  5.495 

 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 = 2.694 (BCF = 494.1)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.213E+010  hours   (3.839E+009 days)
    Half-Life from Model Lake : 1.005E+012  hours   (4.188E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.000726        1.11         1000       
   Water     7.97            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  6.38            1.3e+004     0          
     Persistence Time: 3e+003 hr

    Click to predict properties on the Chemicalize site


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