ChemSpider 2D Image | 1-(2-Cyclohexylethyl)-1H-benzimidazole | C15H20N2

1-(2-Cyclohexylethyl)-1H-benzimidazole

  • Molecular FormulaC15H20N2
  • Average mass228.333 Da
  • Monoisotopic mass228.162643 Da
  • ChemSpider ID776597

More details:

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

1-(2-Cyclohexylethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Cyclohexylethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Cyclohexyléthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-cyclohexylethyl)- [ACD/Index Name]
(2-cyclohexylethyl)benzimidazole
1-(2-cyclohexylethyl)-1H-1,3-benzodiazole
1-(2-cyclohexylethyl)-1H-benzo[d]imidazole
1-(2-cyclohexylethyl)benzimidazole
537701-02-3 [RN]

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

MLS000087949 [DBID]
SMR000072139 [DBID]
ZINC00462495 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 375.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.8±23.2 °C
    Index of Refraction: 1.613
    Molar Refractivity: 71.0±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 3.68
    ACD/BCF (pH 5.5): 317.18
    ACD/KOC (pH 5.5): 1779.63
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 607.68
    ACD/KOC (pH 7.4): 3409.60
    Polar Surface Area: 18 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 204.0±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-007  (Modified Grain method)
    Subcooled liquid VP: 1.28E-005 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):  1.561
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -2.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6388
   Biowin2 (Non-Linear Model)     :   0.4418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2838
   Biowin6 (MITI Non-Linear Model):   0.1746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1497
 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):  0.00171 Pa (1.28E-005 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00176 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0597 
       Mackay model           :  0.123 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2372 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.388E+004
      Log Koc:  4.142 

 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 = 3.176 (BCF = 1500)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.79  hours   (1.533 days)
    Half-Life from Model Lake :        528  hours   (22 days)

 Removal In Wastewater Treatment:
    Total removal:              78.72  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.81  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.18            5.21         1000       
   Water     10.7            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  26.2            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

    Click to predict properties on the Chemicalize site


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