ChemSpider 2D Image | Massoia lactone | C10H16O2

Massoia lactone

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID36500

More details:






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

Massoia lactone [Wiki]
(±)-Massoilactone
259-359-9 [EINECS]
2H-Pyran-2-one, 5,6-dihydro-6-pentyl- [ACD/Index Name]
3744
5,6-Dihydro-6-pentyl-2H-pyran-2-one
54814-64-1 [RN]
6-Pentyl-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Pentyl-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
6-Pentyl-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
More...

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

BRN 4177048 [DBID]
FEMA No. 3744 [DBID]
NCI60_041415 [DBID]
NSC720841 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1386 (estimated with error: 47) NIST Spectra mainlib_161011, mainlib_6448
    • Retention Index (Normal Alkane):

      1446 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 51154962; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1483 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 51154962; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222.) NIST Spectra nist ri
      2247 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 51154962; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222.) NIST Spectra nist ri
      2241 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 60C(1min) => 2.5C/min =>115C=>1C/min =>210C(30min); CAS no: 51154962; Active phase: FFAP; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Tucker, A.O.; Maciarello, M.J.; Alkire, B.H., Essential oil of Aeollanthus suaveolens Mart. ex Spreng. (Lamiaceae), J. Essent. Oil Res., 13, 2001, 198-199.) NIST Spectra nist ri
      2260 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 51154962; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      2255 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; Start time: 5 min; CAS no: 51154962; Active phase: TC-Wax; Data type: Normal alkane RI; Authors: Shuichi, H.; Masazumi, N.; Hiromu, K.; Kiyoshi, F., Comparison of volatile compounds berween the crude drugs, Onji-tsutsu and Onji-niki, Nippon nogei kagaku kaishi, 70(2), 1996, 151-160.) NIST Spectra nist ri
    • Retention Index (Linear):

      1433 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 51154962; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N'Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri
      2241 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 51154962; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boti J.B.; Koukoua G.; N'Guessan T.Y.; Muselli A.; Bernardini A.F.; Casanova J., Composition of the leaf, stem bark and root bark oils of Isolona cooperi investigated by GC (retention index), GC-MS and C-13-NMR spectroscopy, Phytochem. Anal., 16(5), 2005, 357-363.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.0±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 115.8±18.9 °C
Index of Refraction: 1.458
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.80
ACD/KOC (pH 5.5): 1069.95
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.80
ACD/KOC (pH 7.4): 1069.95
Polar Surface Area: 26 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 174.4±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00426  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  614.3
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-004  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.535E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -1.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9501
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2659  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1030  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7980
   Biowin6 (MITI Non-Linear Model):   0.8825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4870
 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):  0.568 Pa (0.00426 mm Hg)
  Log Koa (Koawin est  ): 4.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.28E-006 
       Octanol/air (Koa) model:  5.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000191 
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  4.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6801 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.659 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  258.4
      Log Koc:  2.412 

 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 = 1.111 (BCF = 12.92)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.88  hours
    Half-Life from Model Lake :      271.1  hours   (11.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:                2.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.51            7.71         1000       
   Water     28.8            208          1000       
   Soil      69.6            416          1000       
   Sediment  0.138           1.87e+003    0          
     Persistence Time: 256 hr




                    

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