ChemSpider 2D Image | N-[2-(2-Acetamidoethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide | C19H26N4O2

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

  • Molecular FormulaC19H26N4O2
  • Average mass342.435 Da
  • Monoisotopic mass342.205566 Da
  • ChemSpider ID2411153

More details:

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

Cyclohexanecarboxamide, N-[2-[2-(acetylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl]- [ACD/Index Name]
N-[2-(2-Acetamidoethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-[2-(2-Acetamidoethyl)-1-methyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-[2-(2-Acétamidoéthyl)-1-méthyl-1H-benzimidazol-5-yl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
876710-60-0 [RN]
Cyclohexanecarboxylic acid [2-(2-acetylamino-ethyl)-1-methyl-1H-benzoimidazol-5-yl]-amide
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]cyclohexanecarboxamide
N-{2-[2-(acetylamino)ethyl]-1-methyl-1H-benzimidazol-5-yl}cyclohexanecarboxamide
N-{2-[5-(cyclohexylcarbonylamino)-1-methylbenzimidazol-2-yl]ethyl}acetamide

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

BAS 10122220 [DBID]
ZINC01062474 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 679.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 364.9±25.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 96.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 43.91
    ACD/KOC (pH 5.5): 450.02
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.19
    ACD/KOC (pH 7.4): 750.15
    Polar Surface Area: 76 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 48.3±7.0 dyne/cm
    Molar Volume: 270.6±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-014  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  36.24
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0595
   Biowin2 (Non-Linear Model)     :   0.9838
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0769
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4015
 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-009 Pa (1.13E-011 mm Hg)
  Log Koa (Koawin est  ): 14.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+003 
       Octanol/air (Koa) model:  223 
   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 = 141.3209 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 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    :  2.063E+004
      Log Koc:  4.315 

 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 = 1.354 (BCF = 22.61)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.599E+010  hours   (3.583E+009 days)
    Half-Life from Model Lake :  9.38E+011  hours   (3.909E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0128          1.82         1000       
   Water     15.6            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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