ChemSpider 2D Image | Pyromeconic acid | C5H4O3

Pyromeconic acid

  • Molecular FormulaC5H4O3
  • Average mass112.084 Da
  • Monoisotopic mass112.016045 Da
  • ChemSpider ID61437

More details:






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

207-823-6 [EINECS]
3-Hydroxy-4H-pyran-4-on [German] [ACD/IUPAC Name]
3-Hydroxy-4H-pyran-4-one [ACD/IUPAC Name]
3-Hydroxy-4H-pyran-4-one [French] [ACD/IUPAC Name]
3-Hydroxy-4-pyrone
496-63-9 [RN]
4H-Pyran-4-one, 3-hydroxy- [ACD/Index Name]
Pyromeconic acid
"4H-PYRAN-4-ONE, 3-HYDROXY-"
[496-63-9]
More...

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

8J0G2X46R7 [DBID]
NSC 78608 [DBID]
NSC78608 [DBID]
UNII:8J0G2X46R7 [DBID]
UNII-8J0G2X46R7 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1131 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C (5 min) ^ 8 0C/min -> 200 0C ^ 2 0C/min -> 250 0C; CAS no: 496639; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Um, K.W.; Bailey, M.E.; Clarke, A.D.; Chao, R.R., Concentration and identification of volatile compounds from heated beef fat using supercritical CO2 extraction-gas liquid chromatography/mass spectrometry, J. Agric. Food Chem., 40(9), 1992, 1641-1646.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 298.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.5±6.0 kJ/mol
Flash Point: 139.9±20.8 °C
Index of Refraction: 1.593
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.58
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.45
Polar Surface Area: 47 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 65.1±3.0 dyne/cm
Molar Volume: 75.6±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) =  -0.74
    Log Kow (Exper. database match) =  -0.92
       Exper. Ref:  Ellis,BL et al. (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    Subcooled liquid VP: 0.00284 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):  6.535e+005
       log Kow used: -0.92 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8518.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (exp database)
  Log Kaw used:  -3.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.2063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0803  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7835  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6776
   Biowin6 (MITI Non-Linear Model):   0.7514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0991
 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):  0.379 Pa (0.00284 mm Hg)
  Log Koa (Koawin est  ): 2.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-006 
       Octanol/air (Koa) model:  1.73E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000286 
       Mackay model           :  0.000633 
       Octanol/air (Koa) model:  1.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8350 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.068 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00046 (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: -0.92 (expkow database)

 Volatilization from Water:
    Henry LC:  4.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      149.4  hours   (6.224 days)
    Half-Life from Model Lake :       1718  hours   (71.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.861           5.69         1000       
   Water     48.4            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 329 hr




                    

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