ChemSpider 2D Image | 1-(2-Methyl-2-propen-1-yl)-2-(3-pentanyl)-1H-benzimidazole | C16H22N2

1-(2-Methyl-2-propen-1-yl)-2-(3-pentanyl)-1H-benzimidazole

  • Molecular FormulaC16H22N2
  • Average mass242.359 Da
  • Monoisotopic mass242.178299 Da
  • ChemSpider ID776676

More details:

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

1-(2-Methyl-2-propen-1-yl)-2-(3-pentanyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propen-1-yl)-2-(3-pentanyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Méthyl-2-propén-1-yl)-2-(3-pentanyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(2-Methylprop-2-en-1-yl)-2-(pentan-3-yl)-1H-benzimidazole
1H-Benzimidazole, 2-(1-ethylpropyl)-1-(2-methyl-2-propen-1-yl)- [ACD/Index Name]
1-(2-methylprop-2-enyl)-2-pentan-3-ylbenzimidazole
2-(1-ethylpropyl)-1-(2-methyl-2-propen-1-yl)-1H-benzimidazole
488103-15-7 [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: 370.3±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 177.7±22.1 °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: 5.31
    ACD/LogD (pH 5.5): 3.81
    ACD/BCF (pH 5.5): 399.78
    ACD/KOC (pH 5.5): 2137.51
    ACD/LogD (pH 7.4): 4.07
    ACD/BCF (pH 7.4): 721.09
    ACD/KOC (pH 7.4): 3855.44
    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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-006  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.4191
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.096E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -2.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.5360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4295  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0652
 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):  0.00221 Pa (1.66E-005 mm Hg)
  Log Koa (Koawin est  ): 8.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  4.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0467 
       Mackay model           :  0.0978 
       Octanol/air (Koa) model:  0.00354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.4460 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.851E+004
      Log Koc:  4.267 

 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 = 3.622 (BCF = 4190)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       18.1  hours
    Half-Life from Model Lake :        328  hours   (13.67 days)

 Removal In Wastewater Treatment:
    Total removal:              89.55  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.66  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0467          1.66         1000       
   Water     6.04            900          1000       
   Soil      46.5            1.8e+003     1000       
   Sediment  47.4            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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