ChemSpider 2D Image | 1-(2-Cyclohexylethyl)-2-isopropyl-1H-benzimidazole | C18H26N2

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

  • Molecular FormulaC18H26N2
  • Average mass270.412 Da
  • Monoisotopic mass270.209595 Da
  • ChemSpider ID826239

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

1-(2-Cyclohexylethyl)-2-isopropyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Cyclohexylethyl)-2-isopropyl-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Cyclohexyléthyl)-2-isopropyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-cyclohexylethyl)-2-(1-methylethyl)- [ACD/Index Name]
1-(2-cyclohexylethyl)-2-(methylethyl)benzimidazole
1-(2-cyclohexylethyl)-2-(propan-2-yl)-1H-1,3-benzodiazole
1-(2-cyclohexylethyl)-2-(propan-2-yl)-1H-benzimidazole
1-(2-cyclohexylethyl)-2-propan-2-ylbenzimidazole
537701-18-1 [RN]
AC1LI9MJ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00552928 [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: 416.0±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 205.4±20.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 84.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.24
    ACD/BCF (pH 5.5): 4150.56
    ACD/KOC (pH 5.5): 9477.79
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14090.93
    ACD/KOC (pH 7.4): 32176.61
    Polar Surface Area: 18 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 38.4±7.0 dyne/cm
    Molar Volume: 250.6±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 2.69E-006 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):  0.05214
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.349E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -2.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6735
   Biowin2 (Non-Linear Model)     :   0.4368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1415
   Biowin6 (MITI Non-Linear Model):   0.0700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2948
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 9.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  0.000381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.0296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9205 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.995E+004
      Log Koc:  4.845 

 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 = 4.297 (BCF = 1.982e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      21.45  hours
    Half-Life from Model Lake :      371.9  hours   (15.49 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0422          2.54         1000       
   Water     2.65            900          1000       
   Soil      31.7            1.8e+003     1000       
   Sediment  65.6            8.1e+003     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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