ChemSpider 2D Image | 1-(3-Methylphenyl)-4-{1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone | C26H30N4O2

1-(3-Methylphenyl)-4-{1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone

  • Molecular FormulaC26H30N4O2
  • Average mass430.542 Da
  • Monoisotopic mass430.236877 Da
  • ChemSpider ID21278932

More details:

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

1-(3-Methylphenyl)-4-{1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-4-{1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [ACD/IUPAC Name]
1-(3-Méthylphényl)-4-{1-[2-(4-méthyl-1-pipéridinyl)-2-oxoéthyl]-1H-benzimidazol-2-yl}-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(3-methylphenyl)-4-{1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-benzimidazol-2-yl}pyrrolidin-2-one
2-Pyrrolidinone, 1-(3-methylphenyl)-4-[1-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
1-(3-methylphenyl)-4-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]pyrrolidin-2-one
1-(3-methylphenyl)-4-{1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-1,3-benzodiazol-2-yl}pyrrolidin-2-one
1-(3-methylphenyl)-4-{1-[2-(4-methylpiperidyl)-2-oxoethyl]benzimidazol-2-yl}py rrolidin-2-one
1-(3-methylphenyl)-4-{1-[2-(4-methylpiperidyl)-2-oxoethyl]benzimidazol-2-yl}pyrrolidin-2-one
4-(1-(2-(4-methylpiperidin-1-yl)-2-oxoethyl)-1H-benzo[d]imidazol-2-yl)-1-(m-tolyl)pyrrolidin-2-one
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 732.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.0±3.0 kJ/mol
    Flash Point: 397.0±32.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 125.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 596.83
    ACD/KOC (pH 5.5): 3272.68
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 665.66
    ACD/KOC (pH 7.4): 3650.08
    Polar Surface Area: 58 Å2
    Polarizability: 49.9±0.5 10-24cm3
    Surface Tension: 50.8±7.0 dyne/cm
    Molar Volume: 338.1±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-015  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.3757
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.533E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -12.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0722
   Biowin2 (Non-Linear Model)     :   0.9687
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9896  (months      )
   Biowin4 (Primary Survey Model) :   3.5004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0374
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2505
 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):  1.95E-010 Pa (1.46E-012 mm Hg)
  Log Koa (Koawin est  ): 16.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+004 
       Octanol/air (Koa) model:  9.06E+003 
   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 = 158.5304 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 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    :  1.328E+005
      Log Koc:  5.123 

 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 = 2.655 (BCF = 451.7)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.992E+010  hours   (3.33E+009 days)
    Half-Life from Model Lake : 8.719E+011  hours   (3.633E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.027           1.62         1000       
   Water     10.8            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  7.65            1.3e+004     0          
     Persistence Time: 2.09e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement