ChemSpider 2D Image | N-Benzyl-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide | C25H29N3O3

N-Benzyl-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID17525634

More details:

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

4-Piperidinecarboxamide, 1-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidincarboxamid [German] [ACD/IUPAC Name]
N-Benzyl-1-{[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-piperidinecarboxamide [ACD/IUPAC Name]
N-Benzyl-1-{[1-(4-méthylphényl)-5-oxo-3-pyrrolidinyl]carbonyl}-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
(1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}(4-piperidyl))-N-benzylcarboxamide
1-(5-Oxo-1-p-tolyl-pyrrolidine-3-carbonyl)-piperidine-4-carboxylic acid benzylamide
892698-51-0 [RN]
MFCD08091585
N-benzyl-1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
N-benzyl-1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}piperidine-4-carboxamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 762.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.1±3.0 kJ/mol
    Flash Point: 415.2±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 117.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.22
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.69
    ACD/KOC (pH 5.5): 910.98
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.69
    ACD/KOC (pH 7.4): 910.98
    Polar Surface Area: 70 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 342.3±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-015  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  52.23
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  460.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.196E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -15.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3610
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0566  (months      )
   Biowin4 (Primary Survey Model) :   3.7951  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0469
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5285
 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):  3.93E-010 Pa (2.95E-012 mm Hg)
  Log Koa (Koawin est  ): 17.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+003 
       Octanol/air (Koa) model:  1.95E+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 =  80.8874 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.587 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    :  5.095E+005
      Log Koc:  5.707 

 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 = 0.785 (BCF = 6.091)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.56E+014  hours   (1.9E+013 days)
    Half-Life from Model Lake : 4.974E+015  hours   (2.073E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       1.22e-005       3.17         1000       
   Water     24.7            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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