ChemSpider 2D Image | 1-(4-tert-butylbenzyl)-1H-benzimidazole | C18H20N2

1-(4-tert-butylbenzyl)-1H-benzimidazole

  • Molecular FormulaC18H20N2
  • Average mass264.365 Da
  • Monoisotopic mass264.162659 Da
  • ChemSpider ID674798

More details:

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

1-(4-tert-butylbenzyl)-1H-benzimidazole
1-(4-tert-Butyl-benzyl)-1H-benzoimidazole
1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[4-(2-Methyl-2-propanyl)benzyl]-1H-benzimidazole [ACD/IUPAC Name]
1-[4-(2-Méthyl-2-propanyl)benzyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[[4-(1,1-dimethylethyl)phenyl]methyl]- [ACD/Index Name]
{[4-(tert-butyl)phenyl]methyl}benzimidazole
1-[(4-tert-butylphenyl)methyl]benzimidazole
180127-82-6 [RN]

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

BAS 00633557 [DBID]
ZINC00255345 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 420.5±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 208.1±29.6 °C
    Index of Refraction: 1.580
    Molar Refractivity: 84.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.93
    ACD/LogD (pH 5.5): 5.02
    ACD/BCF (pH 5.5): 3544.38
    ACD/KOC (pH 5.5): 10985.21
    ACD/LogD (pH 7.4): 5.16
    ACD/BCF (pH 7.4): 4937.86
    ACD/KOC (pH 7.4): 15304.07
    Polar Surface Area: 18 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 37.5±7.0 dyne/cm
    Molar Volume: 255.1±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-008  (Modified Grain method)
    Subcooled liquid VP: 2.06E-006 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):  0.4816
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29084 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.634E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -4.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4378
   Biowin2 (Non-Linear Model)     :   0.0781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4028  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0127
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6031
 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):  0.000275 Pa (2.06E-006 mm Hg)
  Log Koa (Koawin est  ): 9.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.000925 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.283 
       Mackay model           :  0.466 
       Octanol/air (Koa) model:  0.0689 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2483 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.375 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.369E+004
      Log Koc:  4.730 

 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 = 3.457 (BCF = 2867)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      585.7  hours   (24.4 days)
    Half-Life from Model Lake :       6526  hours   (271.9 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.14  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.133           5.94         1000       
   Water     7.86            900          1000       
   Soil      50.6            1.8e+003     1000       
   Sediment  41.4            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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