ChemSpider 2D Image | 1-(4-tert-Butyl-benzyl)-2-ethyl-1H-benzoimidazole | C20H24N2

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

  • Molecular FormulaC20H24N2
  • Average mass292.418 Da
  • Monoisotopic mass292.193939 Da
  • ChemSpider ID1145300

More details:






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

1-(4-tert-Butyl-benzyl)-2-ethyl-1H-benzoimidazole
1H-Benzimidazole, 1-[[4-(1,1-dimethylethyl)phenyl]methyl]-2-ethyl- [ACD/Index Name]
2-Ethyl-1-[4-(2-methyl-2-propanyl)benzyl]-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Ethyl-1-[4-(2-methyl-2-propanyl)benzyl]-1H-benzimidazole [ACD/IUPAC Name]
2-Éthyl-1-[4-(2-méthyl-2-propanyl)benzyl]-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(4-tert-butylbenzyl)-2-ethyl-1H-benzimidazole
1-[(4-tert-butylphenyl)methyl]-2-ethylbenzimidazole
312631-60-0 [RN]

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

BAS 00619556 [DBID]
ZINC01214612 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 456.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 229.9±22.9 °C
Index of Refraction: 1.569
Molar Refractivity: 93.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 5.52
ACD/BCF (pH 5.5): 7715.37
ACD/KOC (pH 5.5): 16931.76
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16476.74
ACD/KOC (pH 7.4): 36159.01
Polar Surface Area: 18 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 286.4±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 5.5E-007 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):  0.0432
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -4.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4791
   Biowin2 (Non-Linear Model)     :   0.0920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2039  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1342
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7090
 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):  7.33E-005 Pa (5.5E-007 mm Hg)
  Log Koa (Koawin est  ): 10.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0409 
       Octanol/air (Koa) model:  0.00692 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.596 
       Mackay model           :  0.766 
       Octanol/air (Koa) model:  0.356 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.8041 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.715E+005
      Log Koc:  5.234 

 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 = 4.257 (BCF = 1.807e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      420.7  hours   (17.53 days)
    Half-Life from Model Lake :       4732  hours   (197.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       0.0397          2.63         1000       
   Water     2.73            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 2.86e+003 hr




                    

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