ChemSpider 2D Image | [1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]methanol | C16H22N2O

[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]methanol

  • Molecular FormulaC16H22N2O
  • Average mass258.359 Da
  • Monoisotopic mass258.173218 Da
  • ChemSpider ID660863

More details:

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

[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]methanol [ACD/IUPAC Name]
[1-(2-Cyclohexylethyl)-1H-benzimidazol-2-yl]methanol [German] [ACD/IUPAC Name]
[1-(2-Cyclohexyléthyl)-1H-benzimidazol-2-yl]méthanol [French] [ACD/IUPAC Name]
[1-(2-Cyclohexyl-ethyl)-1H-benzoimidazol-2-yl]-methanol
1H-Benzimidazole-2-methanol, 1-(2-cyclohexylethyl)- [ACD/Index Name]
(1-(2-cyclohexylethyl)-1H-benzo[d]imidazol-2-yl)methanol
[1-(2-cyclohexylethyl)-1H-1,3-benzodiazol-2-yl]methanol
[1-(2-cyclohexylethyl)benzimidazol-2-yl]methan-1-ol
[1-(2-cyclohexylethyl)benzimidazol-2-yl]methanol
537702-17-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10320642 [DBID]
EU-0082510 [DBID]
IFLab1_005262 [DBID]
ZINC00210337 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 446.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 223.5±24.0 °C
    Index of Refraction: 1.621
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 405.79
    ACD/KOC (pH 5.5): 2391.28
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 515.62
    ACD/KOC (pH 7.4): 3038.50
    Polar Surface Area: 38 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 217.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-010  (Modified Grain method)
    Subcooled liquid VP: 7.33E-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):  6.488
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -7.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.6125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7882  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2917
   Biowin6 (MITI Non-Linear Model):   0.1597
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0712
 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):  9.77E-007 Pa (7.33E-009 mm Hg)
  Log Koa (Koawin est  ): 11.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  0.0783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.862 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.1008 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1341
      Log Koc:  3.127 

 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 = 1.819 (BCF = 65.99)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.318E+005  hours   (3.882E+004 days)
    Half-Life from Model Lake : 1.017E+007  hours   (4.235E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.186           2.42         1000       
   Water     21.9            360          1000       
   Soil      74.3            720          1000       
   Sediment  3.62            3.24e+003    0          
     Persistence Time: 522 hr

    Click to predict properties on the Chemicalize site


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