ChemSpider 2D Image | 5-Methyldihydro-3(2H)-furanone | C5H8O2

5-Methyldihydro-3(2H)-furanone

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID454160

More details:

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

3(2H)-Furanone, dihydro-5-methyl- [ACD/Index Name]
5-Methyldihydro-3(2H)-furanon [German] [ACD/IUPAC Name]
5-Methyldihydro-3(2H)-furanone [ACD/IUPAC Name]
5-Méthyldihydro-3(2H)-furanone [French] [ACD/IUPAC Name]
3(2H)-Furanone, 4,5-dihydro-5-methyl
34003-72-0 [RN]
5-methyl-dihydro-furan-3-one
5-methyloxolan-3-one
DIHYDRO-5-METHYL-3(2H)-FURANONE
MFCD24689231
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      821 (estimated with error: 89) NIST Spectra mainlib_33199

    • Retention Index (Linear):

      808 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 34003720; Active phase: BP-5; Carrier gas: He; Data type: Linear RI; Authors: Whitfield, F.B.; Mottram, D.S., Investigation of the reaction between 4-hydroxy-5-methyl-3(2H)-furanone and cysteine or hydrogen sulfide at pH 4.5, J. Agric. Food Chem., 47(4), 1999, 1626-1634.) NIST Spectra nist ri
      822 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 34003720; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 155.3±23.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 53.7±16.2 °C
Index of Refraction: 1.431
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.65
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.75
ACD/LogD (pH 7.4): -0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.75
Polar Surface Area: 26 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 96.2±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.716e+005
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-006  atm-m3/mole
   Group Method:   3.01E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.524E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -4.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3594
   Biowin2 (Non-Linear Model)     :   0.0915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5858
   Biowin6 (MITI Non-Linear Model):   0.6736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0932
 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):  561 Pa (4.21 mm Hg)
  Log Koa (Koawin est  ): 3.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-009 
       Octanol/air (Koa) model:  1.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-007 
       Mackay model           :  4.28E-007 
       Octanol/air (Koa) model:  1.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9911 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-007 (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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      245.1  hours   (10.21 days)
    Half-Life from Model Lake :       2758  hours   (114.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            7.78         1000       
   Water     47.9            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 336 hr

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