ChemSpider 2D Image | 8-Nonen-2-one | C9H16O

8-Nonen-2-one

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID19852

More details:






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

5009-32-5 [RN]
8-Nonen-2-on [German] [ACD/IUPAC Name]
8-Nonen-2-one [ACD/IUPAC Name] [ACD/Index Name]
8-Nonén-2-one [French] [ACD/IUPAC Name]
8-NONENE-2-ONE
MFCD11553466
non-8-en-2-one

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

AWX3860ECA [DBID]
UNII:AWX3860ECA [DBID]
UNII-AWX3860ECA [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1042 (estimated with error: 57) NIST Spectra mainlib_46579
    • Retention Index (Normal Alkane):

      1055 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 35C(3min) =>4C/min=>190C =>30C/min =>225C(3min); CAS no: 5009325; Active phase: HP-1; Phase thickness: 0.11 um; Data type: Normal alkane RI; Authors: Carpino, S.; Mallia, S.; La Terra, S.; Melilli, C.; Licitra, G.; Acree, T.E.; Barbano, D.M.; van Soest, P.J., Composition and aroma compounds of ragusano cheese: native pasture and total mixed rations, J. Dairy Sci., 87(4), 2004, 816-830.) NIST Spectra nist ri
      1088 (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: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 5009325; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Ramirez R.; Cava R., Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes, J. Agric. Food Chem., 55, 2007, 1923-1931.) NIST Spectra nist ri
      1085 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=> 5C/min => 200C =>20C/min =>250C (5min); CAS no: 5009325; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 5009325; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
    • Retention Index (Linear):

      1080 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 5009325; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Piombino, P.; Addeo, F., Odour-impact compounds of Gorgonzola cheese, J. Dairy Res., 67, 2000, 273-285.) NIST Spectra nist ri
      1079 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 5009325; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 65, 1998, 317-333.) NIST Spectra nist ri
      1473 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 5009325; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758.) NIST Spectra nist ri
      1484 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 45 C; End T: 250 C; End time: 12 min; Start time: 1 min; CAS no: 5009325; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Malliaa, S.; Fernandez-Garcia, E.; Bosset, J.O., Comparison of purge and trap and solid phase microextraction techniques for studying the volatile aroma compounds of three European PDO hard cheeses, Int. Dairy J., 15, 2005, 741-758.) NIST Spectra nist ri
      1494 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Description: 35C (1min) =>3C/min => 170C =>4C/min =>200C (20min); CAS no: 5009325; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Larrayoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 11, 2001, 911-926.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 215.8±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 72.0±8.4 °C
Index of Refraction: 1.427
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.67
ACD/KOC (pH 5.5): 577.89
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.67
ACD/KOC (pH 7.4): 577.89
Polar Surface Area: 17 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 169.3±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  528.1
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  400.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-004  atm-m3/mole
   Group Method:   9.96E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.983E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -2.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.6375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8668  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6788
   Biowin6 (MITI Non-Linear Model):   0.8268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2740
 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):  140 Pa (1.05 mm Hg)
  Log Koa (Koawin est  ): 4.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-008 
       Octanol/air (Koa) model:  1.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-007 
       Mackay model           :  1.71E-006 
       Octanol/air (Koa) model:  9.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7189 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.68
      Log Koc:  1.912 

 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 = 1.283 (BCF = 19.18)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.169  hours
    Half-Life from Model Lake :      188.4  hours   (7.851 days)

 Removal In Wastewater Treatment:
    Total removal:               8.03  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.13  percent
    Total to Air:                4.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.808           5.47         1000       
   Water     24.5            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 394 hr




                    

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