ChemSpider 2D Image | 1-Benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C27H27N3O2

1-Benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC27H27N3O2
  • Average mass425.522 Da
  • Monoisotopic mass425.210327 Da
  • ChemSpider ID3941283

More details:

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

1-Benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-Benzyl-4-{1-[2-(4-méthylphénoxy)éthyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 4-[1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl]-1-(phenylmethyl)- [ACD/Index Name]
1-benzyl-4-(1-(2-(p-tolyloxy)ethyl)-1H-benzo[d]imidazol-2-yl)pyrrolidin-2-one
1-benzyl-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]-2-pyrrolidone
1-benzyl-4-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
1-benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-benzyl-4-{1-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
4-{1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl}-1-benzylpyrrolidin-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000529984 [DBID]
SMR000127018 [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: 685.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.2±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 127.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1735.18
    ACD/KOC (pH 5.5): 6821.08
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2143.68
    ACD/KOC (pH 7.4): 8426.92
    Polar Surface Area: 47 Å2
    Polarizability: 50.5±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 353.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-015  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.06266
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.533E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -13.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1244
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0188  (months      )
   Biowin4 (Primary Survey Model) :   3.3842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0108
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2247
 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):  7.27E-010 Pa (5.45E-012 mm Hg)
  Log Koa (Koawin est  ): 18.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+003 
       Octanol/air (Koa) model:  6.34E+005 
   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 = 155.3788 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 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    :  1.939E+006
      Log Koc:  6.288 

 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 = 3.384 (BCF = 2424)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.39E+011  hours   (2.663E+010 days)
    Half-Life from Model Lake : 6.971E+012  hours   (2.905E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00198         1.65         1000       
   Water     5.03            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  29              1.3e+004     0          
     Persistence Time: 3.8e+003 hr

    Click to predict properties on the Chemicalize site


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