ChemSpider 2D Image | 3-Methylbutyrolactone | C5H8O2

3-Methylbutyrolactone

  • Molecular FormulaC5H8O2
  • Average mass100.116 Da
  • Monoisotopic mass100.052429 Da
  • ChemSpider ID88906

More details:

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

3-Methylbutyrolactone
1679-49-8 [RN]
2(3H)-Furanone, dihydro-4-methyl- [ACD/Index Name]
4-Methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
4-Methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
4-Méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
4-Methyldihydrofuran-2(3H)-one
4-methyloxolan-2-one
dihydro-4-methyl-2(3H)-Furanone
β-Methyl-γ-butyrolactone
More...

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

NSC 134770 [DBID]
NSC134770 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      886 (estimated with error: 47) NIST Spectra mainlib_153216, replib_65180

    • Retention Index (Normal Alkane):

      910 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.31 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 225 C; Start time: 1 min; CAS no: 1679498; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: del Rosario, R.; de Lumen, B.O.; Habu, T.; Flath, R.A.; Mon, T.R.; Teranishi, R., Comparison of headspace volatiles from winged beans and soybeans, J. Agric. Food Chem., 32, 1984, 1011-1015.) NIST Spectra nist ri

    • Retention Index (Linear):

      913 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.248 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; CAS no: 1679498; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, C.-J.; DeMilo, A.B.; Moreno, D.S.; Mangan, R.L., Identification of the volatile components of E802 Mazoferm steepwater, a condensed fermented corn extractive highly attractive to the Mexican fruit fly (Diptera: Tephritidae), J. Agric. Food Chem., 45, 1997, 2327-2331.) NIST Spectra nist ri
      914 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.248 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; CAS no: 1679498; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, C.-J.; DeMilo, A.B.; Moreno, D.S.; Mangan, R.L., Identification of the volatile components of E802 Mazoferm steepwater, a condensed fermented corn extractive highly attractive to the Mexican fruit fly (Diptera: Tephritidae), J. Agric. Food Chem., 45, 1997, 2327-2331.) NIST Spectra nist ri
      916 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.248 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; CAS no: 1679498; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, C.-J.; DeMilo, A.B.; Moreno, D.S.; Mangan, R.L., Identification of the volatile components of E802 Mazoferm steepwater, a condensed fermented corn extractive highly attractive to the Mexican fruit fly (Diptera: Tephritidae), J. Agric. Food Chem., 45, 1997, 2327-2331.) NIST Spectra nist ri
      909 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1679498; Active phase: DB-5; Data type: Linear RI; Authors: Konig, W.A.; Joulain, D.; Hochmuth, D.H., GC/MS Library: Terpenoids and Related Constituents of Essential Oils, 2006.) 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: 206.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 89.4±0.0 °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: -0.27
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.62
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.62
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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.548  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.381e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-004  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.696E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8103
   Biowin6 (MITI Non-Linear Model):   0.9202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7278
 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):  66.7 Pa (0.5 mm Hg)
  Log Koa (Koawin est  ): 2.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-008 
       Octanol/air (Koa) model:  5.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-006 
       Mackay model           :  3.6E-006 
       Octanol/air (Koa) model:  4.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4500 E-12 cm3/molecule-sec
      Half-Life =     3.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.55
      Log Koc:  1.063 

 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: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.04  hours
    Half-Life from Model Lake :      302.5  hours   (12.61 days)

 Removal In Wastewater Treatment:
    Total removal:               3.48  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                1.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.36            74.4         1000       
   Water     46.1            360          1000       
   Soil      46.5            720          1000       
   Sediment  0.0853          3.24e+003    0          
     Persistence Time: 311 hr

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