ChemSpider 2D Image | 1-t-Butylimidazole | C7H12N2

1-t-Butylimidazole

  • Molecular FormulaC7H12N2
  • Average mass124.184 Da
  • Monoisotopic mass124.100044 Da
  • ChemSpider ID125857

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

1-(2-Methyl-2-propanyl)-1H-imidazol [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-1H-imidazole [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-1H-imidazole [French] [ACD/IUPAC Name]
1H-Imidazole, 1-(1,1-dimethylethyl)- [ACD/Index Name]
1-t-Butylimidazole
1-tert-butyl-1H-imidazole
45676-04-8 [RN]
N-tert-butylimidazole
[45676-04-8] [RN]
1-(tert-Butyl)-1H-imidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 218.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.6±3.0 kJ/mol
    Flash Point: 85.8±18.7 °C
    Index of Refraction: 1.494
    Molar Refractivity: 39.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): -0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.68
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.54
    ACD/KOC (pH 7.4): 74.42
    Polar Surface Area: 18 Å2
    Polarizability: 15.6±0.5 10-24cm3
    Surface Tension: 30.3±7.0 dyne/cm
    Molar Volume: 134.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0552  (Modified Grain method)
    Subcooled liquid VP: 0.0637 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):  2019
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7039.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.468E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -2.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3827
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4362
   Biowin6 (MITI Non-Linear Model):   0.4398
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  8.49 Pa (0.0637 mm Hg)
  Log Koa (Koawin est  ): 4.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-007 
       Octanol/air (Koa) model:  3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-005 
       Mackay model           :  2.83E-005 
       Octanol/air (Koa) model:  2.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5018 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.05E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.39
      Log Koc:  1.841 

 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 = 0.815 (BCF = 6.538)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000187 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.626  hours
    Half-Life from Model Lake :      143.9  hours   (5.996 days)

 Removal In Wastewater Treatment:
    Total removal:              10.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                8.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            7.03         1000       
   Water     33.4            900          1000       
   Soil      65              1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 409 hr

    Click to predict properties on the Chemicalize site


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