ChemSpider 2D Image | 3-[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]-1-propanol | C18H26N2O

3-[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]-1-propanol

  • Molecular FormulaC18H26N2O
  • Average mass286.412 Da
  • Monoisotopic mass286.204498 Da
  • ChemSpider ID2210299

More details:

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

1H-Benzimidazole-2-propanol, 1-(2-cyclohexylethyl)- [ACD/Index Name]
3-[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]-1-propanol [ACD/IUPAC Name]
3-[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]-1-propanol [German] [ACD/IUPAC Name]
3-[1-(2-Cyclohexyléthyl)-1H-benzimidazol-2-yl]-1-propanol [French] [ACD/IUPAC Name]
3-[1-(2-Cyclohexyl-ethyl)-1H-benzoimidazol-2-yl]-propan-1-ol
3-(1-(2-cyclohexylethyl)-1H-benzo[d]imidazol-2-yl)propan-1-ol
3-[1-(2-cyclohexylethyl)-1H-benzimidazol-2-yl]propan-1-ol
3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propan-1-ol
537702-05-9 [RN]
MFCD03671874

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

BAS 10320049 [DBID]
ZINC01762301 [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: 485.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 247.4±24.0 °C
    Index of Refraction: 1.603
    Molar Refractivity: 85.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 526.85
    ACD/KOC (pH 5.5): 2270.83
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1517.65
    ACD/KOC (pH 7.4): 6541.35
    Polar Surface Area: 38 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 44.4±7.0 dyne/cm
    Molar Volume: 249.6±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) =  5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-011  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  0.6514
       log Kow used: 5.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.10  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.6539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3071
   Biowin6 (MITI Non-Linear Model):   0.1664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0087
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 12.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  0.425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.4145 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.173 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4561
      Log Koc:  3.659 

 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 = 2.576 (BCF = 376.5)
       log Kow used: 5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.567E+005  hours   (2.319E+004 days)
    Half-Life from Model Lake : 6.073E+006  hours   (2.53E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.63  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.94  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       0.0632          2.35         1000       
   Water     10.4            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  29.5            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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