ChemSpider 2D Image | 2-(1-Methyl-1H-benzimidazol-2-yl)-1,1-diphenyl-1-butanol | C24H24N2O

2-(1-Methyl-1H-benzimidazol-2-yl)-1,1-diphenyl-1-butanol

  • Molecular FormulaC24H24N2O
  • Average mass356.460 Da
  • Monoisotopic mass356.188873 Da
  • ChemSpider ID2128299

More details:

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

1H-Benzimidazole-2-ethanol, β-ethyl-1-methyl-α,α-diphenyl- [ACD/Index Name]
2-(1-Methyl-1H-benzimidazol-2-yl)-1,1-diphenyl-1-butanol [ACD/IUPAC Name]
2-(1-Methyl-1H-benzimidazol-2-yl)-1,1-diphenyl-1-butanol [German] [ACD/IUPAC Name]
2-(1-Méthyl-1H-benzimidazol-2-yl)-1,1-diphényl-1-butanol [French] [ACD/IUPAC Name]
2-(1-methyl-1H-benzimidazol-2-yl)-1,1-diphenylbutan-1-ol
2-(1-Methyl-1H-benzoimidazol-2-yl)-1,1-diphenyl-butan-1-ol
2-(1-methylbenzimidazol-2-yl)-1,1-diphenylbutan-1-ol
5556-14-9 [RN]
62454-66-4 [RN]
AC1MEB2J

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

BAS 00631743 [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: 572.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 300.1±30.1 °C
    Index of Refraction: 1.608
    Molar Refractivity: 111.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1271.92
    ACD/KOC (pH 5.5): 4732.23
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2575.39
    ACD/KOC (pH 7.4): 9581.81
    Polar Surface Area: 38 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 42.8±7.0 dyne/cm
    Molar Volume: 321.1±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.43E-011 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):  0.09937
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1411 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 :   4.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.291E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -9.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7048
   Biowin2 (Non-Linear Model)     :   0.5984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1685  (months      )
   Biowin4 (Primary Survey Model) :   3.1212  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1252
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6123
 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):  1.91E-009 Pa (1.43E-011 mm Hg)
  Log Koa (Koawin est  ): 15.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+003 
       Octanol/air (Koa) model:  463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6600 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.366E+005
      Log Koc:  5.135 

 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 = 3.588 (BCF = 3872)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.298E+008  hours   (9.576E+006 days)
    Half-Life from Model Lake : 2.507E+009  hours   (1.045E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.032           2.45         1000       
   Water     4.83            1.44e+003    1000       
   Soil      47.9            2.88e+003    1000       
   Sediment  47.2            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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