ChemSpider 2D Image | Ethyl 4-oxo-3-piperidinecarboxylate | C8H13NO3

Ethyl 4-oxo-3-piperidinecarboxylate

  • Molecular FormulaC8H13NO3
  • Average mass171.194 Da
  • Monoisotopic mass171.089539 Da
  • ChemSpider ID96581

More details:






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

225-073-8 [EINECS]
3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester [ACD/Index Name]
4-Oxo-3-pipéridinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Oxo-Piperidine-3-Carboxylic Acid Ethyl Ester
67848-59-3 [RN]
Ethyl 4-oxo-3-piperidinecarboxylate [ACD/IUPAC Name]
Ethyl 4-oxopiperidine-3-carboxylate
Ethyl-4-oxo-3-piperidincarboxylat [German] [ACD/IUPAC Name]
[67848-59-3] [RN]
3-(ethoxycarbonyl)-4-oxopiperidinium chloride
More...

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

CCRIS 4693 [DBID]
MFCD00044487 [DBID]
NSC74467 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38590]
    • Safety:

      20/21/22 Novochemy [NC-38590]
      20/21/36/37/39 Novochemy [NC-38590]
      GHS07; GHS09 Novochemy [NC-38590]
      H332; H403 Novochemy [NC-38590]
      P309+P311; P211; P242 Novochemy [NC-38590]
      R52/53 Novochemy [NC-38590]
      Warning Novochemy [NC-38590]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 265.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 114.4±25.9 °C
Index of Refraction: 1.462
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.40
Polar Surface Area: 55 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 153.1±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) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00223  (Modified Grain method)
    Subcooled liquid VP: 0.00584 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):  1e+006
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.023E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -9.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0009
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8190
   Biowin6 (MITI Non-Linear Model):   0.8331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4192
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.779 Pa (0.00584 mm Hg)
  Log Koa (Koawin est  ): 8.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  3.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000139 
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.00291 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.8305 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.701E+007  hours   (1.542E+006 days)
    Half-Life from Model Lake : 4.037E+008  hours   (1.682E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000487        1.92         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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