ChemSpider 2D Image | [1-(4-tert-Butyl-benzyl)-1H-benzoimidazol-2-yl]-methanol | C19H22N2O

[1-(4-tert-Butyl-benzyl)-1H-benzoimidazol-2-yl]-methanol

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID660804

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

[1-(4-tert-Butyl-benzyl)-1H-benzoimidazol-2-yl]-methanol
{1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}methanol [ACD/IUPAC Name]
{1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}methanol [German] [ACD/IUPAC Name]
{1-[4-(2-Méthyl-2-propanyl)benzyl]-1H-benzimidazol-2-yl}méthanol [French] [ACD/IUPAC Name]
1H-Benzimidazole-2-methanol, 1-[[4-(1,1-dimethylethyl)phenyl]methyl]- [ACD/Index Name]
(1-(4-(tert-butyl)benzyl)-1H-benzo[d]imidazol-2-yl)methanol
(1-{[4-(tert-butyl)phenyl]methyl}benzimidazol-2-yl)methan-1-ol
[1-(4-tert-butylbenzyl)-1H-benzimidazol-2-yl]methanol
[1-[(4-tert-butylphenyl)methyl]benzimidazol-2-yl]methanol
{1-[(4-tert-butylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12400844 [DBID]
ZINC00210213 [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: 486.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 247.8±26.8 °C
    Index of Refraction: 1.588
    Molar Refractivity: 90.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 638.29
    ACD/KOC (pH 5.5): 3433.71
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 712.01
    ACD/KOC (pH 7.4): 3830.25
    Polar Surface Area: 38 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 40.1±7.0 dyne/cm
    Molar Volume: 268.5±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 7.65E-010 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):  1.969
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6474 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 :   6.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5822
   Biowin2 (Non-Linear Model)     :   0.1447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0206
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3822
 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):  1.02E-007 Pa (7.65E-010 mm Hg)
  Log Koa (Koawin est  ): 13.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  2.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1119 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 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    :  5188
      Log Koc:  3.715 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+007  hours   (6.361E+005 days)
    Half-Life from Model Lake : 1.666E+008  hours   (6.94E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0762          2.56         1000       
   Water     14.1            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  10.1            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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