ChemSpider 2D Image | 2-[1-(4-Isobutylphenyl)ethyl]-1-pentyl-1H-benzimidazole | C24H32N2

2-[1-(4-Isobutylphenyl)ethyl]-1-pentyl-1H-benzimidazole

  • Molecular FormulaC24H32N2
  • Average mass348.524 Da
  • Monoisotopic mass348.256561 Da
  • ChemSpider ID2962838

More details:

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

1H-Benzimidazole, 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-pentyl- [ACD/Index Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-pentyl-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-pentyl-1H-benzimidazole [ACD/IUPAC Name]
2-[1-(4-Isobutylphényl)éthyl]-1-pentyl-1H-benzimidazole [French] [ACD/IUPAC Name]
2-[1-(4-Isobutyl-phenyl)-ethyl]-1-pentyl-1H-benzoimidazole
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-pentylbenzimidazole
2-{[4-(2-methylpropyl)phenyl]ethyl}-1-pentylbenzimidazole
2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1-pentyl-1H-benzimidazole
615281-22-6 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 504.0±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 258.6±24.3 °C
    Index of Refraction: 1.561
    Molar Refractivity: 111.8±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.11
    ACD/LogD (pH 5.5): 7.11
    ACD/BCF (pH 5.5): 122284.21
    ACD/KOC (pH 5.5): 119222.66
    ACD/LogD (pH 7.4): 7.48
    ACD/BCF (pH 7.4): 285443.19
    ACD/KOC (pH 7.4): 278296.72
    Polar Surface Area: 18 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 35.1±7.0 dyne/cm
    Molar Volume: 345.3±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-010  (Modified Grain method)
    Subcooled liquid VP: 4.36E-008 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):  0.0004532
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.557E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -3.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7994
   Biowin2 (Non-Linear Model)     :   0.7422
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1758
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8284
 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):  5.81E-006 Pa (4.36E-008 mm Hg)
  Log Koa (Koawin est  ): 11.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.516 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.5071 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.271E+006
      Log Koc:  6.356 

 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 = 2.938 (BCF = 867.8)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      149.2  hours   (6.217 days)
    Half-Life from Model Lake :       1784  hours   (74.35 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0332          2.5          1000       
   Water     1.88            900          1000       
   Soil      29.4            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 3.18e+003 hr

    Click to predict properties on the Chemicalize site


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