ChemSpider 2D Image | 2-[1-(4-Isobutylphenyl)ethyl]-1-(2-methoxybenzyl)-1H-benzimidazole | C27H30N2O

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

  • Molecular FormulaC27H30N2O
  • Average mass398.540 Da
  • Monoisotopic mass398.235809 Da
  • ChemSpider ID2518847

More details:

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

1H-Benzimidazole, 1-[(2-methoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]- [ACD/Index Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-(2-methoxybenzyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-(2-methoxybenzyl)-1H-benzimidazole [ACD/IUPAC Name]
2-[1-(4-Isobutylphényl)éthyl]-1-(2-méthoxybenzyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(2-methoxybenzyl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-benzimidazole
1-[(2-methoxyphenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
2-[1-(4-Isobutyl-phenyl)-ethyl]-1-(2-methoxy-benzyl)-1H-benzoimidazole
2-methoxy-1-[(2-{[4-(2-methylpropyl)phenyl]ethyl}benzimidazolyl)methyl]benzene
638139-52-3 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 577.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.2±3.0 kJ/mol
    Flash Point: 302.8±28.7 °C
    Index of Refraction: 1.585
    Molar Refractivity: 124.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 8.04
    ACD/LogD (pH 5.5): 6.90
    ACD/BCF (pH 5.5): 93509.39
    ACD/KOC (pH 5.5): 112194.50
    ACD/LogD (pH 7.4): 7.07
    ACD/BCF (pH 7.4): 139051.94
    ACD/KOC (pH 7.4): 166837.39
    Polar Surface Area: 27 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 37.7±7.0 dyne/cm
    Molar Volume: 371.4±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) =  8.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-009 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):  0.0003165
       log Kow used: 8.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4896e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.975E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -6.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7991
   Biowin2 (Non-Linear Model)     :   0.6796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1106  (months      )
   Biowin4 (Primary Survey Model) :   3.2128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3499
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8257
 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):  1.59E-007 Pa (1.19E-009 mm Hg)
  Log Koa (Koawin est  ): 14.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.9 
       Octanol/air (Koa) model:  81.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1784 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.025 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.736E+006
      Log Koc:  6.759 

 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 = 3.179 (BCF = 1511)
       log Kow used: 8.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+005  hours   (4272 days)
    Half-Life from Model Lake : 1.119E+006  hours   (4.661E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0184          2.05         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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