ChemSpider 2D Image | 2-[1-(4-Isobutylphenyl)ethyl]-1-(2-methoxyethyl)-1H-benzimidazole | C22H28N2O

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

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID2214344

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

1H-Benzimidazole, 1-(2-methoxyethyl)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]- [ACD/Index Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-(2-methoxyethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-[1-(4-Isobutylphenyl)ethyl]-1-(2-methoxyethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-[1-(4-Isobutylphényl)éthyl]-1-(2-méthoxyéthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(2-methoxyethyl)-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
1-(2-methoxyethyl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-benzimidazole
1-methoxy-2-(2-{[4-(2-methylpropyl)phenyl]ethyl}benzimidazolyl)ethane
2-[1-(4-Isobutyl-phenyl)-ethyl]-1-(2-methoxy-ethyl)-1H-benzoimidazole
638139-72-7 [RN]
AC1MGT4J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3366/0142907 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 496.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.5±3.0 kJ/mol
    Flash Point: 253.9±26.8 °C
    Index of Refraction: 1.564
    Molar Refractivity: 103.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8030.11
    ACD/KOC (pH 5.5): 19374.86
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11903.73
    ACD/KOC (pH 7.4): 28721.03
    Polar Surface Area: 27 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 35.9±7.0 dyne/cm
    Molar Volume: 319.6±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  0.04372
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -5.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3493
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2373
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8199
 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):  1.11E-005 Pa (8.32E-008 mm Hg)
  Log Koa (Koawin est  ): 11.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.218 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3225 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.699E+004
      Log Koc:  4.826 

 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 = 4.018 (BCF = 1.042e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.895E+004  hours   (1206 days)
    Half-Life from Model Lake :  3.16E+005  hours   (1.317E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.0374          2.37         1000       
   Water     3.51            900          1000       
   Soil      35.4            1.8e+003     1000       
   Sediment  61.1            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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