ChemSpider 2D Image | MFCD00059958 | C6H4O4

MFCD00059958

  • Molecular FormulaC6H4O4
  • Average mass140.094 Da
  • Monoisotopic mass140.010956 Da
  • ChemSpider ID11284705

More details:

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

499-05-8 [RN]
4H-Pyran-2-carboxylic acid, 4-oxo- [ACD/Index Name]
4-Oxo-4H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
4-Oxo-4H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide 4-oxo-4H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
MFCD00059958
[499-05-8] [RN]
4H-Pyran-2-carboxylic acid,4-oxo-
4-OXOPYRAN-2-CARBOXYLIC ACID
Comanic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

e2 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 354.5±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±6.0 kJ/mol
    Flash Point: 160.0±20.0 °C
    Index of Refraction: 1.577
    Molar Refractivity: 30.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -4.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.32
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 67.0±3.0 dyne/cm
    Molar Volume: 90.8±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000705  (Modified Grain method)
    Subcooled liquid VP: 0.00264 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):  2.366e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1209e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.493E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -8.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4130
   Biowin2 (Non-Linear Model)     :   0.0980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9992  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6143
   Biowin6 (MITI Non-Linear Model):   0.6053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1531
 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):  0.352 Pa (0.00264 mm Hg)
  Log Koa (Koawin est  ): 9.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-006 
       Octanol/air (Koa) model:  0.000675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000308 
       Mackay model           :  0.000681 
       Octanol/air (Koa) model:  0.0512 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.4453 E-12 cm3/molecule-sec
      Half-Life =     0.477 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.718 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): 0.000495 (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]:
    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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.187E+006  hours   (2.578E+005 days)
    Half-Life from Model Lake :  6.75E+007  hours   (2.813E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00248         9.98         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 615 hr

    Click to predict properties on the Chemicalize site


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