ChemSpider 2D Image | 3803 | C9H16O2

3803

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID56625

More details:






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

(±)-5-Butyl-4-methyldihydro-2(3H)-furanone
2(3H)-Furanone, 5-butyldihydro-4-methyl- [ACD/Index Name]
254-357-4 [EINECS]
3803
39212-23-2 [RN]
3-Methyl-4-octanolide
5-Butyl-4-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
5-Butyl-4-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
5-Butyl-4-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
5-Butyl-4-methyldihydro-2(3H)-furanone, (Z)-
More...

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

9678LTP737 [DBID]
FEMA No. 3803 [DBID]
W380318_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1245 (estimated with error: 47) NIST Spectra mainlib_249804, mainlib_157238, mainlib_26777, replib_249803, replib_105618, replib_77584
    • Retention Index (Normal Alkane):

      1281 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C =>20C/min =>85C=>1C/min =>145C=>3C/min =>250C; CAS no: 39212232; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S., Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols, J. Agric. Food Chem., 54, 2006, 7227-7234.) NIST Spectra nist ri
      1240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 39212232; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1204 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 13.5 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 39212232; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: de Souza, M.D.C.A.; Vasquez, P.; del Mastro, N.L.; Acree, T.E.; Lavin, E.H., Characterization and cachaca and rum aroma, J. Agric. Food Chem., 54, 2006, 485-488.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 246.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 95.6±15.9 °C
Index of Refraction: 1.434
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.75
ACD/KOC (pH 5.5): 336.02
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.75
ACD/KOC (pH 7.4): 336.02
Polar Surface Area: 26 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 166.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0154  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1387
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-004  atm-m3/mole
   Group Method:   2.03E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.282E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -1.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9558
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2925  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1204  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7848
   Biowin6 (MITI Non-Linear Model):   0.8540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5679
 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):  2.05 Pa (0.0154 mm Hg)
  Log Koa (Koawin est  ): 3.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-006 
       Octanol/air (Koa) model:  1.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-005 
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  1.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4213 E-12 cm3/molecule-sec
      Half-Life =     1.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 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 = 0.842 (BCF = 6.95)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4.88  hours
    Half-Life from Model Lake :        158  hours   (6.585 days)

 Removal In Wastewater Treatment:
    Total removal:              10.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                8.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.58            27.2         1000       
   Water     31.3            208          1000       
   Soil      62              416          1000       
   Sediment  0.1             1.87e+003    0          
     Persistence Time: 212 hr




                    

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