ChemSpider 2D Image | 2-[(4-tert-butylphenoxy)methyl]-1-(2-cyclohexylethyl)-1H-benzimidazole | C26H34N2O

2-[(4-tert-butylphenoxy)methyl]-1-(2-cyclohexylethyl)-1H-benzimidazole

  • Molecular FormulaC26H34N2O
  • Average mass390.561 Da
  • Monoisotopic mass390.267120 Da
  • ChemSpider ID3011739

More details:

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

1-(2-Cyclohexylethyl)-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Cyclohexylethyl)-2-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Cyclohexyléthyl)-2-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-(2-cyclohexylethyl)-2-[[4-(1,1-dimethylethyl)phenoxy]methyl]- [ACD/Index Name]
2-[(4-tert-butylphenoxy)methyl]-1-(2-cyclohexylethyl)-1H-benzimidazole
1-(tert-butyl)-4-{[1-(2-cyclohexylethyl)benzimidazol-2-yl]methoxy}benzene
2-((4-(tert-butyl)phenoxy)methyl)-1-(2-cyclohexylethyl)-1H-benzo[d]imidazole
2-[(4-tert-butylphenoxy)methyl]-1-(2-cyclohexylethyl)benzimidazole
615280-70-1 [RN]

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

ZINC02206889 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 555.6±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 289.8±28.2 °C
    Index of Refraction: 1.581
    Molar Refractivity: 120.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 8.42
    ACD/LogD (pH 5.5): 7.41
    ACD/BCF (pH 5.5): 234105.16
    ACD/KOC (pH 5.5): 220094.84
    ACD/LogD (pH 7.4): 7.56
    ACD/BCF (pH 7.4): 328338.38
    ACD/KOC (pH 7.4): 308688.56
    Polar Surface Area: 27 Å2
    Polarizability: 47.8±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 361.6±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) =  8.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-011  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.0001223
       log Kow used: 8.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00023458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.665E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.73  (KowWin est)
  Log Kaw used:  -4.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.1179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0658  (months      )
   Biowin4 (Primary Survey Model) :   3.2079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0342
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8383
 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):  4.75E-007 Pa (3.56E-009 mm Hg)
  Log Koa (Koawin est  ): 13.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.6886 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.894E+006
      Log Koc:  6.462 

 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 = 2.437 (BCF = 273.7)
       log Kow used: 8.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3747  hours   (156.1 days)
    Half-Life from Model Lake : 4.104E+004  hours   (1710 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0172          1.91         1000       
   Water     1.37            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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