3,5,5-Trimethyl-3-cyclohexen-1-one C9H14O structure

C9H14O structure
Molecular Formula C9H14O
Average mass 138.207 Da
Density 0.9±0.1 g/cm3
Boiling Point 189.2±9.0 °C at 760 mmHg
Flash Point 64.2±13.7 °C
Molar Refractivity 41.4±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 152.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1097 (estimated with error: 57) NIST Spectra mainlib_163913, replib_33035
      1416 (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: 40 C; End T: 200 C; Start time: 5 min; CAS no: 471012; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tatsuka, K.; Suekane, S.; Sakai, Y.; Sumitani, H., Volatile constituents of kiwi fruit flowers: simultaneous distillation and extraction versus headspace sampling, J. Agric. Food Chem., 38, 1990, 2176-2180.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1410 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 471012; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      1402 (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: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 471012; Active phase: Stabilwax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P., Processing of Industrial Mussel Cooking Juices by Reverse Osmotis: Pollution Abatement and Aromas Recovery, 2007.) NIST Spectra nist ri
      1420 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 471012; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri
    • Retention Index (Linear):

      1044 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 8 min; CAS no: 471012; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Ames, J.M.; Bakker, J., Comparison of the volatile components of eight cultivars of potato after microwave baking, Lebensm. Wiss. Technol., 35, 2002, 80-86.) NIST Spectra nist ri
      1408 (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: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 471012; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cros S.; Lignot B.; Bourseau P.; Jaouen P., Reverse osmosis for the production of aromatic concentrates from mussel cooking juices: a technical assessment, Desalination, 180, 2005, 263-269.) NIST Spectra nist ri
      1402 (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: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 471012; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cros, S.; Lignot, B.; Bourseau, P.; Jaouen, P.; Prost, C., Desalination of mussel cooking juices by electrodialysis: effect on the aroma profile, J. Food Eng., 69, 2005, 425-436., 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: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 471012; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cros, S.; Vandanjon, L.; Jaouen, P.; Bourseau, P., Processing of industrial mussel cooking juices by reverse osmosis: pollution abatement and aromas recovery, 2003.) NIST Spectra nist ri
      1429 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 471012; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Le Guen, S.; Prost, C.; Demaimay, M., Characterization of odorant compounds of mussels (Mytilus edulis) according to their origin using gas chromatography-olfactometry and gas chromatography-mass spectrometry, J. Chromatogr. A, 896, 2000, 361-371.) 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: 189.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 64.2±13.7 °C
Index of Refraction: 1.455
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.04
ACD/KOC (pH 5.5): 425.53
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.04
ACD/KOC (pH 7.4): 425.53
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 152.6±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) = 2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 201.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.483 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 873.3
 log Kow used: 2.33 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3268.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.24E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.006E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.33 (KowWin est)
 Log Kaw used: -2.295 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.625
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5046
 Biowin2 (Non-Linear Model) : 0.2441
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6591 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5332
 Biowin6 (MITI Non-Linear Model): 0.5813
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4423
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 59.3 Pa (0.445 mm Hg)
 Log Koa (Koawin est ): 4.625
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.06E-008 
 Octanol/air (Koa) model: 1.04E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.83E-006 
 Mackay model : 4.04E-006 
 Octanol/air (Koa) model: 8.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 88.9327 E-12 cm3/molecule-sec
 Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.443 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 2.94E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 58.32
 Log Koc: 1.766 

 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 = 1.094 (BCF = 12.4)
 log Kow used: 2.33 (estimated)

 Volatilization from Water:
 Henry LC: 0.000124 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.751 hours
 Half-Life from Model Lake : 172.2 hours (7.176 days)

 Removal In Wastewater Treatment:
 Total removal: 8.42 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.48 percent
 Total to Air: 5.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.211 1.63 1000 
 Water 23.9 900 1000 
 Soil 75.7 1.8e+003 1000 
 Sediment 0.146 8.1e+003 0 
 Persistence Time: 612 hr




 

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