ChemSpider 2D Image | 2-Isobutyl-1-(3-methylbutyl)-1H-benzimidazole | C16H24N2

2-Isobutyl-1-(3-methylbutyl)-1H-benzimidazole

  • Molecular FormulaC16H24N2
  • Average mass244.375 Da
  • Monoisotopic mass244.193954 Da
  • ChemSpider ID769782

More details:

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

1H-Benzimidazole, 1-(3-methylbutyl)-2-(2-methylpropyl)- [ACD/Index Name]
2-Isobutyl-1-(3-methylbutyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Isobutyl-1-(3-methylbutyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Isobutyl-1-(3-méthylbutyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(3-methylbutyl)-2-(2-methylpropyl)-1H-benzimidazole
1-(3-methylbutyl)-2-(2-methylpropyl)benzimidazole
380571-55-1 [RN]

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

ZINC00452130 [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: 372.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 178.9±19.3 °C
    Index of Refraction: 1.544
    Molar Refractivity: 77.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.34
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 679.84
    ACD/KOC (pH 5.5): 2643.56
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2171.11
    ACD/KOC (pH 7.4): 8442.40
    Polar Surface Area: 18 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 32.7±7.0 dyne/cm
    Molar Volume: 245.2±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-005 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):  0.4032
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -2.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.5289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0386
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2654
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 8.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  3.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.00318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6068 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.652E+004
      Log Koc:  4.218 

 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 = 3.627 (BCF = 4240)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.19  hours
    Half-Life from Model Lake :      307.7  hours   (12.82 days)

 Removal In Wastewater Treatment:
    Total removal:              89.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.74  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0728          2.6          1000       
   Water     5.94            900          1000       
   Soil      46.6            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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