ChemSpider 2D Image | 1-(1-Phenylethyl)-1H-benzimidazole | C15H14N2

1-(1-Phenylethyl)-1H-benzimidazole

  • Molecular FormulaC15H14N2
  • Average mass222.285 Da
  • Monoisotopic mass222.115692 Da
  • ChemSpider ID2172020

More details:

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

1-(1-Phenylethyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(1-Phenylethyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(1-Phényléthyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(1-Phenyl-ethyl)-1H-benzoimidazole
1H-Benzimidazole, 1-(1-phenylethyl)- [ACD/Index Name]
(phenylethyl)benzimidazole
1-(1-phenylethyl)-1H-1,3-benzodiazole
1-(1-phenylethyl)-1H-benzo[d]imidazole
1-(1-phenylethyl)benzimidazole
1-[(1S)-1-phenylethyl]benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 10319916 [DBID]
IFLab1_003937 [DBID]
MLS000110373 [DBID]
SMR000106303 [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: 386.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.5±3.0 kJ/mol
    Flash Point: 187.4±25.9 °C
    Index of Refraction: 1.614
    Molar Refractivity: 70.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 111.54
    ACD/KOC (pH 5.5): 920.57
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.30
    ACD/KOC (pH 7.4): 1298.33
    Polar Surface Area: 18 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 203.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-007  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  15.41
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6198 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -4.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.8391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1237
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0535
 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):  0.00149 Pa (1.12E-005 mm Hg)
  Log Koa (Koawin est  ): 8.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00201 
       Octanol/air (Koa) model:  5.82E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0677 
       Mackay model           :  0.138 
       Octanol/air (Koa) model:  0.00464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7332 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.004 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.103 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.27E+004
      Log Koc:  4.104 

 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 = 2.309 (BCF = 203.5)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1043  hours   (43.47 days)
    Half-Life from Model Lake : 1.151E+004  hours   (479.4 days)

 Removal In Wastewater Treatment:
    Total removal:              26.16  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.229           6.01         1000       
   Water     16.9            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  3.22            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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