ChemSpider 2D Image | 1-Isobutyl-1H-benzimidazole | C11H14N2


  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID799336

More details:

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

1H-Benzimidazole, 1-(2-methylpropyl)- [ACD/Index Name]
1-Isobutyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-Isobutyl-1H-benzimidazole [ACD/IUPAC Name]
1-Isobutyl-1H-benzimidazole [French] [ACD/IUPAC Name]

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

ZINC00500909 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 289.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 129.1±22.6 °C
Index of Refraction: 1.573
Molar Refractivity: 54.8±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 36.75
ACD/KOC (pH 5.5): 385.60
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.25
ACD/KOC (pH 7.4): 705.60
Polar Surface Area: 18 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 36.3±7.0 dyne/cm
Molar Volume: 166.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000329 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):  112.6
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  119.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6646
   Biowin2 (Non-Linear Model)     :   0.6305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2344
   Biowin6 (MITI Non-Linear Model):   0.1772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0599
 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):  0.0439 Pa (0.000329 mm Hg)
  Log Koa (Koawin est  ): 6.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E-005 
       Octanol/air (Koa) model:  4.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00246 
       Mackay model           :  0.00544 
       Octanol/air (Koa) model:  3.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.8696 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.219 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00395 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  983.6
      Log Koc:  2.993 

 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 = 1.750 (BCF = 56.22)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      43.58  hours   (1.816 days)
    Half-Life from Model Lake :      586.1  hours   (24.42 days)

 Removal In Wastewater Treatment:
    Total removal:               8.45  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.37  percent
    Total to Air:                0.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.662           6.44         1000       
   Water     24.2            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.569           3.24e+003    0          
     Persistence Time: 454 hr


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