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Search term: 500-05-0 (Found by approved synonym)

ChemSpider 2D Image | IN00287 | C6H4O4

IN00287

  • Molecular FormulaC6H4O4
  • Average mass140.094 Da
  • Monoisotopic mass140.010956 Da
  • ChemSpider ID61449

More details:



Featured data source



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

207-899-0 [EINECS]
2H-Pyran-5-carboxylic acid, 2-oxo- [ACD/Index Name]
2-Oxo-2H-pyran-5-carbonsäure [German] [ACD/IUPAC Name]
2-Oxo-2H-pyran-5-carboxylic acid [ACD/IUPAC Name]
2-oxo-2H-pyrone-5-carboxylic acid
500-05-0 [RN]
acide 2-oxo-2H-pyran-5-carboxylique [French]
Acide 2-oxo-2H-pyrane-5-carboxylique [French] [ACD/IUPAC Name]
Coumalic Acid
IN00287
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OB1JPY343G [DBID]
28130_FLUKA [DBID]
AIDS002612 [DBID]
AIDS-002612 [DBID]
C85409_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
MFCD00006644 [DBID]
NSC 22978 [DBID]
NSC22978 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 282.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.4±6.0 kJ/mol
Flash Point: 137.3±19.4 °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: -0.43
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.99
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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-006  (Modified Grain method)
    MP  (exp database):  207.5 dec deg C
    Subcooled liquid VP: 0.000652 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: -0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94978 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9277
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3944  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2601  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8388
   Biowin6 (MITI Non-Linear Model):   0.8954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9741
 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):  0.0869 Pa (0.000652 mm Hg)
  Log Koa (Koawin est  ): 6.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.45E-005 
       Octanol/air (Koa) model:  4.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00124 
       Mackay model           :  0.00275 
       Octanol/air (Koa) model:  3.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7950 E-12 cm3/molecule-sec
      Half-Life =     0.450 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.394 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.002 (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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.813E+005  hours   (2.005E+004 days)
    Half-Life from Model Lake :  5.25E+006  hours   (2.188E+005 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       0.0504          8.19         1000       
   Water     34.7            208          1000       
   Soil      65.2            416          1000       
   Sediment  0.0601          1.87e+003    0          
     Persistence Time: 379 hr




                    

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