ChemSpider 2D Image | 1-{[1-(4-Methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-(1-phenylethyl)-4-piperidinecarboxamide | C26H31N3O3

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

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID17525629

More details:

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

1-{[1-(4-Methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-(1-phenylethyl)-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-{[1-(4-Methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-(1-phenylethyl)-4-piperidinecarboxamide [ACD/IUPAC Name]
1-{[1-(4-Méthylphényl)-5-oxo-3-pyrrolidinyl]carbonyl}-N-(1-phényléthyl)-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
4-Piperidinecarboxamide, 1-[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]-N-(1-phenylethyl)- [ACD/Index Name]
(1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}(4-piperidyl))-N-(phenylethyl)carboxamide
1-(5-Oxo-1-p-tolyl-pyrrolidine-3-carbonyl)-piperidine-4-carboxylic acid (1-phenyl-ethyl)-amide
1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-(1-phenylethyl)piperidine-4-carboxamide
1-{[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}-N-(1-phenylethyl)piperidine-4-carboxamide
892698-31-6 [RN]
MFCD08091541

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 754.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 109.9±3.0 kJ/mol
    Flash Point: 410.0±32.9 °C
    Index of Refraction: 1.597
    Molar Refractivity: 122.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 181.42
    ACD/KOC (pH 5.5): 1440.02
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 181.42
    ACD/KOC (pH 7.4): 1440.02
    Polar Surface Area: 70 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 359.6±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-015  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  18.77
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.571E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -15.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3544
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0256  (months      )
   Biowin4 (Primary Survey Model) :   3.7749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0515
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5677
 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):  2.96E-010 Pa (2.22E-012 mm Hg)
  Log Koa (Koawin est  ): 18.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+004 
       Octanol/air (Koa) model:  3.85E+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 =  84.9601 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 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    :  8.424E+005
      Log Koc:  5.926 

 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 = 1.106 (BCF = 12.77)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.493E+014  hours   (1.455E+013 days)
    Half-Life from Model Lake : 3.811E+015  hours   (1.588E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       1.77e-005       3.02         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

    Click to predict properties on the Chemicalize site


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