ChemSpider 2D Image | Methyl 1-(1-benzyl-4-piperidinyl)-5-oxo-3-pyrrolidinecarboxylate | C18H24N2O3

Methyl 1-(1-benzyl-4-piperidinyl)-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC18H24N2O3
  • Average mass316.395 Da
  • Monoisotopic mass316.178680 Da
  • ChemSpider ID17929149

More details:

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

1-(1-Benzyl-4-pipéridinyl)-5-oxo-3-pyrrolidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
100450-43-9 [RN]
3-Pyrrolidinecarboxylic acid, 5-oxo-1-[1-(phenylmethyl)-4-piperidinyl]-, methyl ester [ACD/Index Name]
937601-54-2 [RN]
Methyl 1-(1-benzyl-4-piperidinyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
methyl 1-(1-benzylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxylate
Methyl 5-oxo-1-[1-(phenylmethyl)-4-piperidinyl]-3-pyrrolidinecarboxylate
Methyl-1-(1-benzyl-4-piperidinyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
[937601-54-2] [RN]
1-(1-Benzyl-piperidin-4-yl)-5-oxo-pyrrolidine-3-carboxylic acid methyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 457.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.7±28.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.43
    ACD/LogD (pH 5.5): -0.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.97
    ACD/BCF (pH 7.4): 2.13
    ACD/KOC (pH 7.4): 36.46
    Polar Surface Area: 50 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 263.4±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.08E-007 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):  455.8
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7791.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -12.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9041
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.0787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6219
 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):  8.11E-005 Pa (6.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.037 
       Octanol/air (Koa) model:  70.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.572 
       Mackay model           :  0.748 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3889 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.66 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6623
      Log Koc:  3.821 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.503 (BCF = 3.183)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.359E+011  hours   (1.4E+010 days)
    Half-Life from Model Lake : 3.665E+012  hours   (1.527E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       9.83e-008       1.88         1000       
   Water     31.7            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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