ChemSpider 2D Image | 2-Phenyl-1-(2-phenylethyl)-1H-benzimidazole | C21H18N2

2-Phenyl-1-(2-phenylethyl)-1H-benzimidazole

  • Molecular FormulaC21H18N2
  • Average mass298.381 Da
  • Monoisotopic mass298.147003 Da
  • ChemSpider ID1033428

More details:

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

1H-Benzimidazole, 2-phenyl-1-(2-phenylethyl)- [ACD/Index Name]
2-Phenyl-1-(2-phenylethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
2-Phenyl-1-(2-phenylethyl)-1H-benzimidazole [ACD/IUPAC Name]
2-Phényl-1-(2-phényléthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-phenethyl-2-phenyl-1H-benzo[d]imidazole
2-phenyl-1-(2-phenylethyl)-1H-1,3-benzodiazole
2-phenyl-1-(2-phenylethyl)benzimidazole
95866-89-0 [RN]

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

ZINC01006880 [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: 496.5±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 254.1±26.8 °C
    Index of Refraction: 1.625
    Molar Refractivity: 96.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.08
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 7928.86
    ACD/KOC (pH 5.5): 19181.61
    ACD/LogD (pH 7.4): 5.66
    ACD/BCF (pH 7.4): 11791.91
    ACD/KOC (pH 7.4): 28527.15
    Polar Surface Area: 18 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 272.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-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):  0.1558
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -5.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9163
   Biowin2 (Non-Linear Model)     :   0.9501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0668
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1594
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 11.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  0.0513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.804 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.0707 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.35E+005
      Log Koc:  5.728 

 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 = 3.723 (BCF = 5290)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+004  hours   (654.4 days)
    Half-Life from Model Lake : 1.715E+005  hours   (7145 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.0618          3.51         1000       
   Water     5.29            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  52.1            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

    Click to predict properties on the Chemicalize site


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