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ChemSpider 2D Image | hydroxypyrone | C5H4O3

hydroxypyrone

  • Molecular FormulaC5H4O3
  • Average mass112.084 Da
  • Monoisotopic mass112.016045 Da
  • ChemSpider ID61438

More details:






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

2H-Pyran-2-one, 3-hydroxy- [ACD/Index Name]
3-Hydroxy-2H-pyran-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-2H-pyran-2-one [ACD/IUPAC Name]
3-Hydroxy-2H-pyran-2-one [French] [ACD/IUPAC Name]
3-hydroxy-2-pyranone
3-Hydroxy-2-pyrone
496-64-0 [RN]
hydroxypyranone
hydroxypyrone
"2H-PYRAN-2-ONE, 3-HYDROXY-"
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27168]
    • Safety:

      20/21/22 Novochemy [NC-27168]
      20/21/36/37/39 Novochemy [NC-27168]
      GHS07; GHS09 Novochemy [NC-27168]
      H332; H403 Novochemy [NC-27168]
      P309+P311; P211; P242 Novochemy [NC-27168]
      R52/53 Novochemy [NC-27168]
      Warning Novochemy [NC-27168]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      959 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; Start time: 0.5 min; CAS no: 496640; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Vendramini, A.L.; Trugo, L.C., Chemical composition of acerola fruit (Malpighia punicifolia L.) at three stages of maturity, Food Chem., 71, 2000, 195-198.) NIST Spectra nist ri
    • Retention Index (Linear):

      959 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 496640; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 496640; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      989 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min =>50C (5min) => 6C/min => 230C (15min); CAS no: 496640; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Evaluation of the key odorants in a thermally treated solution of ribose and cysteine by aroma extract dilution techniques, J. Agric. Food Chem., 43, 1995, 2187-2194.) NIST Spectra nist ri
      1997 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 496640; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 496640; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      1967 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 496640; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1965 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) => 40C/min =>60C (5min) => 6C/min => 230C (15min); CAS no: 496640; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hofmann, T.; Schieberle, P., Evaluation of the key odorants in a thermally treated solution of ribose and cysteine by aroma extract dilution techniques, J. Agric. Food Chem., 43, 1995, 2187-2194.) 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: 295.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.1±6.0 kJ/mol
Flash Point: 146.7±20.1 °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: -0.44
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.45
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.55
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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9E-005  (Modified Grain method)
    MP  (exp database):  93.8 deg C
    Subcooled liquid VP: 0.000416 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):  9.882e+005
       log Kow used: -1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26068 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -1.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0271
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2517  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0444  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9021
   Biowin6 (MITI Non-Linear Model):   0.9441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9201
 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):  0.0555 Pa (0.000416 mm Hg)
  Log Koa (Koawin est  ): 0.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.41E-005 
       Octanol/air (Koa) model:  1.17E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00195 
       Mackay model           :  0.00431 
       Octanol/air (Koa) model:  9.36E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.6400 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.926 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): 0.00313 (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: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000381 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.707  hours
    Half-Life from Model Lake :      118.3  hours   (4.93 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.53  percent
    Total to Air:               14.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.85            3.46         1000       
   Water     57.7            208          1000       
   Soil      39.4            416          1000       
   Sediment  0.0999          1.87e+003    0          
     Persistence Time: 109 hr




                    

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