ChemSpider 2D Image | 2-(1H-Benzimidazol-2-yl)-N-(2-phenylethyl)benzamide | C22H19N3O

2-(1H-Benzimidazol-2-yl)-N-(2-phenylethyl)benzamide

  • Molecular FormulaC22H19N3O
  • Average mass341.406 Da
  • Monoisotopic mass341.152802 Da
  • ChemSpider ID2067250

More details:

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

2-(1H-Benzimidazol-2-yl)-N-(2-phenylethyl)benzamid [German] [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-N-(2-phenylethyl)benzamide [ACD/IUPAC Name]
2-(1H-Benzimidazol-2-yl)-N-(2-phényléthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(1H-benzimidazol-2-yl)-N-(2-phenylethyl)- [ACD/Index Name]
(2-benzimidazol-2-ylphenyl)-N-(2-phenylethyl)carboxamide
2-(1H-Benzimidazol-2-yl)-N-phenethylbenzamide
2-(1H-benzo[d]imidazol-2-yl)-N-phenethylbenzamide
300826-54-4 [RN]
AC1MDD0N
AGN-PC-0KL4IR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03876369 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.671
    Molar Refractivity: 104.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 587.00
    ACD/KOC (pH 5.5): 3173.24
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 699.03
    ACD/KOC (pH 7.4): 3778.88
    Polar Surface Area: 58 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 277.9±3.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-015  (Modified Grain method)
    Subcooled liquid VP: 4.27E-012 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):  1.199
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.345E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -12.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9779
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3376  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0764
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8500
 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):  5.69E-010 Pa (4.27E-012 mm Hg)
  Log Koa (Koawin est  ): 17.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.27E+003 
       Octanol/air (Koa) model:  5.68E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8326 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.397E+005
      Log Koc:  5.145 

 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 = 2.695 (BCF = 494.9)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.977E+011  hours   (1.657E+010 days)
    Half-Life from Model Lake : 4.339E+012  hours   (1.808E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00736         3.14         1000       
   Water     10.6            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.44            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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