ChemSpider 2D Image | Formylpyruvate | C4H4O4

Formylpyruvate

  • Molecular FormulaC4H4O4
  • Average mass116.072 Da
  • Monoisotopic mass116.010956 Da
  • ChemSpider ID132980

More details:

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

2,4-Dioxobutanoic acid [ACD/IUPAC Name]
2,4-Dioxobutansäure [German] [ACD/IUPAC Name]
Acide 2,4-dioxobutanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 2,4-dioxo- [ACD/Index Name]
Formylpyruvate
1069-50-7 [RN]
3-formylpyruvic acid
MFCD19229409

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

C02150 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 223.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.7±6.0 kJ/mol
Flash Point: 103.5±19.1 °C
Index of Refraction: 1.447
Molar Refractivity: 22.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.47
ACD/LogD (pH 5.5): -5.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 71 Å2
Polarizability: 8.9±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 83.6±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) =  -2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0102  (Modified Grain method)
    Subcooled liquid VP: 0.0221 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: -2.24 (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:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.24  (KowWin est)
  Log Kaw used:  -10.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0496
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3296  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2625  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0088
   Biowin6 (MITI Non-Linear Model):   0.9702
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1714
 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):  2.95 Pa (0.0221 mm Hg)
  Log Koa (Koawin est  ): 7.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-006 
       Octanol/air (Koa) model:  1.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-005 
       Mackay model           :  8.14E-005 
       Octanol/air (Koa) model:  0.00137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8696 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-005 (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: -2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.138E+008  hours   (1.308E+007 days)
    Half-Life from Model Lake : 3.423E+009  hours   (1.426E+008 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       7.08e-005       3.84         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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