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Search term: C4H6O3 (Found by synonym)

ChemSpider 2D Image | Methyl pyruvate | C4H6O3

Methyl pyruvate

  • Molecular FormulaC4H6O3
  • Average mass102.089 Da
  • Monoisotopic mass102.031693 Da
  • ChemSpider ID11255

More details:






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

209-987-4 [EINECS]
2-Oxopropanoate de méthyle [French] [ACD/IUPAC Name]
600-22-6 [RN]
Methyl 2-oxopropanoate [ACD/IUPAC Name]
Methyl pyruvate
Methyl-2-oxopropanoat [German] [ACD/IUPAC Name]
MFCD00008754 [MDL number]
Propanoic acid, 2-oxo-, methyl ester [ACD/Index Name]
Pyruvic acid methyl ester
More...

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

3KJM65G5XL [DBID]
15980_FLUKA [DBID]
371173_ALDRICH [DBID]
NSC65430 [DBID]
PubChem Substance ID 24891849 [DBID]
UNII:3KJM65G5XL [DBID]
UNII-3KJM65G5XL [DBID]
ZINC01692440 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      722 (estimated with error: 89) NIST Spectra mainlib_291583, replib_107751, replib_229193
      701 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 600226; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Ho, D.K.M.; Vaughan, C.E., Gas chromatography of homologous esters. VII. The retention behaviour of pyruvate esters and related carbonyl and carboxyl compounds, J. Chromatogr., 106, 1975, 317-325.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      680 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 600226; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 600226; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      710 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 600226; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri
      701 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 600226; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      1217 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 600226; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 600226; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1180 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 60C => 2C/min =>150C =>4C/min => 220C; CAS no: 600226; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 135.5±0.0 °C at 760 mmHg
Vapour Pressure: 7.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 39.4±0.0 °C
Index of Refraction: 1.387
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.13
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.13
Polar Surface Area: 43 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 95.2±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) =  -0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  124.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  135.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.568e+005
       log Kow used: -0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.576e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.96  (KowWin est)
  Log Kaw used:  -4.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8731
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7530
   Biowin6 (MITI Non-Linear Model):   0.8873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8488
 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):  960 Pa (7.2 mm Hg)
  Log Koa (Koawin est  ): 3.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-009 
       Octanol/air (Koa) model:  9.44E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-007 
       Mackay model           :  2.5E-007 
       Octanol/air (Koa) model:  7.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3196 E-12 cm3/molecule-sec
      Half-Life =    33.467 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      848.6  hours   (35.36 days)
    Half-Life from Model Lake :       9342  hours   (389.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.81            803          1000       
   Water     43.2            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 419 hr




                    

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