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ChemSpider 2D Image | pyruvate | C3H3O3

pyruvate

  • Molecular FormulaC3H3O3
  • Average mass87.055 Da
  • Monoisotopic mass87.008766 Da
  • ChemSpider ID96901
  • Charge - Charge


More details:






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

2-Oxopropanoat [German] [ACD/IUPAC Name]
2-Oxopropanoate [ACD/IUPAC Name]
2-Oxopropanoate [French] [ACD/IUPAC Name]
2-Oxopropionate
57-60-3 [RN]
Acetylformate
a-Ketopropionate
Propanoic acid, 2-oxo-, ion(1-) [ACD/Index Name]
pyruvat [German]
pyruvate [Wiki]
More...

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

c0159 [DBID]
CHEBI:15361 [DBID]
CHEMBL181886 [DBID]
nchembio788-comp2 [DBID]
UNII-HO43T60JMG [DBID]
ZINC01532517 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 2-oxo monocarboxylic acid anion that is the conjugate base of pyruvic acid, arising from deprotonation of the carboxy group. ChEBI CHEBI:15361

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

Density:
Boiling Point: 165.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.3±6.0 kJ/mol
Flash Point: 54.3±15.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.24
ACD/LogD (pH 5.5): -3.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 57 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.693  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.8 deg C
    BP  (exp database):  54 @ 10 mm Hg deg C
    VP  (exp database):  1.29E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.24 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.23E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.030E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -6.879  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7783
   Biowin2 (Non-Linear Model)     :   0.9169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3692  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1063  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6317
   Biowin6 (MITI Non-Linear Model):   0.7572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9433
 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):  172 Pa (1.29 mm Hg)
  Log Koa (Koawin est  ): 5.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-008 
       Octanol/air (Koa) model:  1.07E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-007 
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  8.55E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6220 E-12 cm3/molecule-sec
      Half-Life =    17.196 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.01E-006 (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: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.701E+005  hours   (7087 days)
    Half-Life from Model Lake : 1.856E+006  hours   (7.732E+004 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       0.113           413          1000       
   Water     34.5            208          1000       
   Soil      65.3            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 385 hr




                    

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