ChemSpider 2D Image | 2-Isobutyl-1-(2-methylbenzyl)-1H-benzimidazole | C19H22N2

2-Isobutyl-1-(2-methylbenzyl)-1H-benzimidazole

  • Molecular FormulaC19H22N2
  • Average mass278.391 Da
  • Monoisotopic mass278.178314 Da
  • ChemSpider ID705473

More details:

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

1H-Benzimidazole, 1-[(2-methylphenyl)methyl]-2-(2-methylpropyl)- [ACD/Index Name]
2-Isobutyl-1-(2-methylbenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Isobutyl-1-(2-methylbenzyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Isobutyl-1-(2-méthylbenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(2-methylbenzyl)-2-(2-methylpropyl)-1H-benzimidazole
1-[(2-methylphenyl)methyl]-2-(2-methylpropyl)benzimidazole
537018-01-2 [RN]

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

ZINC00316012 [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: 455.9±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 229.5±22.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 88.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.64
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 4666.91
    ACD/KOC (pH 5.5): 12450.25
    ACD/LogD (pH 7.4): 5.46
    ACD/BCF (pH 7.4): 8326.68
    ACD/KOC (pH 7.4): 22213.66
    Polar Surface Area: 18 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 36.8±7.0 dyne/cm
    Molar Volume: 265.8±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-008  (Modified Grain method)
    Subcooled liquid VP: 8.2E-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):  0.1269
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.062206 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]:  8.285E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -4.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7243
   Biowin2 (Non-Linear Model)     :   0.5522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1701
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7532
 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):  0.000109 Pa (8.2E-007 mm Hg)
  Log Koa (Koawin est  ): 10.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0274 
       Octanol/air (Koa) model:  0.00318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  0.203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5957 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.133E+005
      Log Koc:  5.054 

 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 = 3.908 (BCF = 8086)
       log Kow used: 5.98 (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:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.0452          2.55         1000       
   Water     4.13            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  59              8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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