ChemSpider 2D Image | 1-(4-tert-Butyl-benzyl)-2-methyl-1H-benzoimidazole | C19H22N2

1-(4-tert-Butyl-benzyl)-2-methyl-1H-benzoimidazole

  • Molecular FormulaC19H22N2
  • Average mass278.391 Da
  • Monoisotopic mass278.178314 Da
  • ChemSpider ID674796

More details:

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

1-(4-tert-Butyl-benzyl)-2-methyl-1H-benzoimidazole
1H-Benzimidazole, 1-[[4-(1,1-dimethylethyl)phenyl]methyl]-2-methyl- [ACD/Index Name]
2-Methyl-1-[4-(2-methyl-2-propanyl)benzyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Methyl-1-[4-(2-methyl-2-propanyl)benzyl]-1H-benzimidazole [ACD/IUPAC Name]
2-Méthyl-1-[4-(2-méthyl-2-propanyl)benzyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(4-tert-butylbenzyl)-2-methyl-1H-benzimidazole
1-[(4-tert-butylphenyl)methyl]-2-methylbenzimidazole
312631-63-3 [RN]

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

BAS 00633550 [DBID]
ZINC00255340 [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: 446.1±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.7±3.0 kJ/mol
    Flash Point: 223.6±22.9 °C
    Index of Refraction: 1.575
    Molar Refractivity: 89.3±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 4400.61
    ACD/KOC (pH 5.5): 11086.38
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 10117.53
    ACD/KOC (pH 7.4): 25488.93
    Polar Surface Area: 18 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 36.0±7.0 dyne/cm
    Molar Volume: 270.3±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.1366
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.091358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.654E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -4.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4857
   Biowin2 (Non-Linear Model)     :   0.1100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2241  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0043
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8794
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 10.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.00297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.3658 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.876E+004
      Log Koc:  4.948 

 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 = 3.879 (BCF = 7565)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      544.4  hours   (22.68 days)
    Half-Life from Model Lake :       6079  hours   (253.3 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0459          2.53         1000       
   Water     4.27            900          1000       
   Soil      37.2            1.8e+003     1000       
   Sediment  58.5            8.1e+003     0          
     Persistence Time: 2.43e+003 hr

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