ChemSpider 2D Image | 2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone | C6H8O4

2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone

  • Molecular FormulaC6H8O4
  • Average mass144.125 Da
  • Monoisotopic mass144.042252 Da
  • ChemSpider ID469160

More details:

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

2,4-Dihydroxy-2,5-dimethyl-3(2H)-furan-3-one
2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanon [German] [ACD/IUPAC Name]
2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone [ACD/IUPAC Name]
2,4-Dihydroxy-2,5-diméthyl-3(2H)-furanone [French] [ACD/IUPAC Name]
3(2H)-Furanone, 2,4-dihydroxy-2,5-dimethyl- [ACD/Index Name]
10230-62-3 [RN]
2,5-Dimethyl-2,4-dihydroxy-3(2H)-furanone
MFCD24688695

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1173 (estimated with error: 89) NIST Spectra mainlib_281424

    • Retention Index (Normal Alkane):

      1058 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ( 1 min) ^ 5 0C/min -> 200 0C (1 min) ^ 20 0C/min -> 280 0C (21 min); CAS no: 10230623; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jalali-Heravi, M.; Parastar, H.; Ebrahimi-Najafabadi, H., Chracterization of volatile components of Iranian saffron using factorial-based response surface modeling of ultrasonic extraction combined with gas chromatography - mass spectrometry analysis, J. Chromatogr. A, 1216, 2009, 6088-6097.) NIST Spectra nist ri
      989 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 1 min; CAS no: 10230623; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: D'Arcy, B.R.; Rintoul, G.B.; Rowland, C.Y.; Blackman, A.J., Composition of Australian honey extractives. 1. Norisoprenoids, monoterpenes, and other natural volatiles from blue gum (Eucalyptus leucoxylon) and yellow box (Eucalyptus melliodora) honeys, J. Agric. Food Chem., 45, 1997, 1834-1843.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 281.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.4±6.0 kJ/mol
Flash Point: 121.8±20.8 °C
Index of Refraction: 1.573
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -0.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.02
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.79
Polar Surface Area: 67 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 63.7±3.0 dyne/cm
Molar Volume: 97.9±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-005  (Modified Grain method)
    Subcooled liquid VP: 8.79E-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):  6.619e+004
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1666.2 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 :   2.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.647E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -1.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3132
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7974  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6321
   Biowin6 (MITI Non-Linear Model):   0.6302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1737
 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):  0.0117 Pa (8.79E-005 mm Hg)
  Log Koa (Koawin est  ): 1.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000256 
       Octanol/air (Koa) model:  1.32E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00916 
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  1.05E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.6464 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0146 (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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.00229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.532  hours
    Half-Life from Model Lake :      117.4  hours   (4.891 days)

 Removal In Wastewater Treatment:
    Total removal:              48.66  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.05  percent
    Total to Air:               47.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.98            1.4          1000       
   Water     82.5            360          1000       
   Soil      15.4            720          1000       
   Sediment  0.158           3.24e+003    0          
     Persistence Time: 79.9 hr

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