ChemSpider 2D Image | 2-Methyl-1-phenethyl-1H-benzoimidazole | C16H16N2

2-Methyl-1-phenethyl-1H-benzoimidazole

  • Molecular FormulaC16H16N2
  • Average mass236.312 Da
  • Monoisotopic mass236.131348 Da
  • ChemSpider ID667602

More details:

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

1H-Benzimidazole, 2-methyl-1-(2-phenylethyl)- [ACD/Index Name]
2-Methyl-1-(2-phenylethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Methyl-1-(2-phenylethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Méthyl-1-(2-phényléthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
2-Methyl-1-phenethyl-1H-benzoimidazole
2-methyl-1-(2-phenylethyl)benzimidazole
333746-90-0 [RN]

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

BAS 02937089 [DBID]
IFLab1_001656 [DBID]
ZINC00237690 [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: 422.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 209.4±22.9 °C
    Index of Refraction: 1.604
    Molar Refractivity: 75.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 201.59
    ACD/KOC (pH 5.5): 1048.49
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 773.51
    ACD/KOC (pH 7.4): 4023.23
    Polar Surface Area: 18 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 219.3±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-007  (Modified Grain method)
    Subcooled liquid VP: 3.96E-006 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):  3.82
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -4.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8725
   Biowin2 (Non-Linear Model)     :   0.9313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1182
   Biowin6 (MITI Non-Linear Model):   0.0689
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2722
 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):  0.000528 Pa (3.96E-006 mm Hg)
  Log Koa (Koawin est  ): 8.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00568 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.17 
       Mackay model           :  0.313 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2602 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.294E+004
      Log Koc:  4.361 

 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 = 2.787 (BCF = 611.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      974.6  hours   (40.61 days)
    Half-Life from Model Lake : 1.076E+004  hours   (448.4 days)

 Removal In Wastewater Treatment:
    Total removal:              57.61  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.06  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0947          2.53         1000       
   Water     14.9            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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