ChemSpider 2D Image | MFCD10574826 | C7H6O5

MFCD10574826

  • Molecular FormulaC7H6O5
  • Average mass170.120 Da
  • Monoisotopic mass170.021530 Da
  • ChemSpider ID10494732

More details:






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

49652-51-9 [RN]
4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-, methyl ester [ACD/Index Name]
5-Hydroxy-4-oxo-4H-pyrane-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-hydroxy-4-oxo-4H-pyran-2-carboxylate [ACD/IUPAC Name]
Methyl-5-hydroxy-4-oxo-4H-pyran-2-carboxylat [German] [ACD/IUPAC Name]
MFCD10574826
4H-Pyran-2-carboxylicacid, 5-hydroxy-4-oxo-, methyl ester
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid methyl ester
Methyl 5-hydroxy-4-oxo-pyran-2-carboxylate
METHYL 5-HYDROXY-4-OXOPYRAN-2-CARBOXYLATE

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 357.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±6.0 kJ/mol
    Flash Point: 154.3±21.4 °C
    Index of Refraction: 1.571
    Molar Refractivity: 36.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.03
    ACD/LogD (pH 5.5): -0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 10.78
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.62
    Polar Surface Area: 73 Å2
    Polarizability: 14.5±0.5 10-24cm3
    Surface Tension: 65.7±3.0 dyne/cm
    Molar Volume: 111.2±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) =  -0.12
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.43  (Adapted Stein & Brown method)
        Melting Pt (deg C):  91.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-005  (Modified Grain method)
        Subcooled liquid VP: 4.68E-005 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):  7.803e+004
           log Kow used: -0.12 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  23230 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.43E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.069E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.12  (KowWin est)
      Log Kaw used:  -5.742  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.622
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6589
       Biowin2 (Non-Linear Model)     :   0.8708
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0923  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9287  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.8429
       Biowin6 (MITI Non-Linear Model):   0.8662
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2649
     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):  0.00624 Pa (4.68E-005 mm Hg)
      Log Koa (Koawin est  ): 5.622
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000481 
           Octanol/air (Koa) model:  1.03E-007 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0171 
           Mackay model           :  0.037 
           Octanol/air (Koa) model:  8.22E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  41.4179 E-12 cm3/molecule-sec
          Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.099 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): 0.0271 (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]:
      Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
      Kb Half-Life at pH 8:      10.614  years  
      Kb Half-Life at pH 7:     106.143  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.12 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.724E+004  hours   (718.3 days)
        Half-Life from Model Lake : 1.882E+005  hours   (7841 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       0.449           5.74         1000       
       Water     43.8            360          1000       
       Soil      55.7            720          1000       
       Sediment  0.0806          3.24e+003    0          
         Persistence Time: 416 hr
    
    
    
    
                        

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