ChemSpider 2D Image | delta-Nonalactone | C9H16O2

δ-Nonalactone

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID17658

More details:






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

?-nonalactone
221-974-5 [EINECS]
2H-Pyran-2-one, 6-butyltetrahydro- [ACD/Index Name]
3301-94-8 [RN]
6-Butyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Butyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
6-Butyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
DMB99B4WCF
d-Nonalactone
UNII:DMB99B4WCF
More...

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

AI3-36027 [DBID]
FEMA No. 3356 [DBID]
PubChem Substance ID 24891849 [DBID]
W335606_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1304 (estimated with error: 47) NIST Spectra mainlib_232128, replib_285442, replib_108818, replib_249647
    • Retention Index (Normal Alkane):

      1356 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3301948; 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
      1398.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 3301948; Active phase: SF-96; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri
      2038 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3301948; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1404 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 3301948; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat J.S.; Wagner-Dobler I.; Schulz S., The chafer pheromone buibuilactone and ant pyrazines are also produced by marine bacteria, J. Chem. Ecol., 31, 2005, 925-947.) NIST Spectra nist ri
      2023 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 225 C; End time: 15 min; Start time: 5 min; CAS no: 3301948; Active phase: DB-FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Avsar, Y.K.; Karagul-Yuceer, Y.; Drake, M.A.; Singh, T.K.; Yoon, Y.; Cadwallader, K.R., Characterization of nutty flavor in cheddar cheese, J. Dairy Sci., 87, 2004, 1999-2010.) 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: 253.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 99.1±15.9 °C
Index of Refraction: 1.440
Molar Refractivity: 43.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.97
ACD/KOC (pH 5.5): 307.39
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 307.39
Polar Surface Area: 26 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 164.6±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0109  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1201
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  367.59 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:   1.69E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.866E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -1.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.842
      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)    :   0.8114
   Biowin6 (MITI Non-Linear Model):   0.9129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3680
 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):  1.47 Pa (0.011 mm Hg)
  Log Koa (Koawin est  ): 3.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  1.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-005 
       Mackay model           :  0.000164 
       Octanol/air (Koa) model:  1.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0205 E-12 cm3/molecule-sec
      Half-Life =     0.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.1
      Log Koc:  2.146 

 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 = 0.899 (BCF = 7.918)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.606  hours
    Half-Life from Model Lake :        166  hours   (6.915 days)

 Removal In Wastewater Treatment:
    Total removal:               9.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                7.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.99            21.4         1000       
   Water     30.4            208          1000       
   Soil      64.5            416          1000       
   Sediment  0.105           1.87e+003    0          
     Persistence Time: 222 hr




                    

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