Thymoquinone C10H12O2 structure

C10H12O2 structure
Molecular Formula C10H12O2
Average mass 164.201 Da
Density 1.1±0.1 g/cm3
Boiling Point 232.0±15.0 °C at 760 mmHg
Flash Point 103.9±0.0 °C
Molar Refractivity 45.7±0.3 cm3
Polarizability 18.1±0.5 10-24cm3
Surface Tension 35.8±3.0 dyne/cm
Molar Volume 154.1±3.0 cm3
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1340 (estimated with error: 57) NIST Spectra mainlib_233824, replib_135732, replib_261744
      1260 (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: 280 C; End time: 30 min; Start time: 8 min; CAS no: 490915; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G., Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities, J. Agric. Food Chem., 54, 2006, 6314-6321.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1239 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 490915; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C., Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain, J. Chromatogr. A, 1175, 2007, 289-293.) NIST Spectra nist ri
      1210 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>3C/min=>175C=> 15C/min=>300C(10min); CAS no: 490915; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Belhattab, R.; Larous, L.; Figueiredo, A.C.; Santos, P.A.G.; Barroso, J.G.; Pedro, L.G., Origanum glandulosum Desf. grown wild in Algeria: essential oil composition and glycosidic bound volatiles, Flavour Fragr. J., 20, 2005, 209-212.) NIST Spectra nist ri
      1226 (Program type: Ramp; Column cl… (show more) ass: 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: 220 C; CAS no: 490915; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasooli, I.; Mirmostafa, S.A., Bacterial susceptibility to and chemical composition of essential oils from Thymus kotschyanus and Thymus persicus, J. Agric. Food Chem., 51, 2003, 2200-2205.) NIST Spectra nist ri
      1220 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 10 min; Start time: 2 min; CAS no: 490915; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Milso, M.; Mastelic, J.; Radonic, A., Free and glycosidically bound volatile compounds from cypress cones (Cupressus Sempervirens L.), Croat. Chem. Acta, 71(1), 1998, 139-145.) NIST Spectra nist ri
      1228 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 490915; Active phase: CP Sil 5 CB; Carrier gas: N2; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Seelmann, I.; Kaul, V.K., Constituents of the flower essential oil of Ageratina adenophora (Spreng.) K. et R. from India, Flavour Fragr. J., 12, 1997, 387-396.) NIST Spectra nist ri
      1246 (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: 490915; 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
      1253 (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: 3 K/min; Start T: 45 C; End T: 210 C; CAS no: 490915; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hudaib, M.; Aburjai, T., Volatile components of Thymus vulgaris L. from wild-growing and cultivated plants in Jordan, Flavour Fragr. J., 22, 2007, 322-327.) NIST Spectra nist ri
      1250 (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: 3 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; CAS no: 490915; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Havlik, J.; Kokoska, L.; Vasickova, S.; Valterova, I., Chemical composition of essential oil from the seeds of Nigella arvensis L. and assessment of its actimicrobial activity, Flavour Fragr. J., 21, 2006, 713-717.) NIST Spectra nist ri
      1276 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C (4min) => 1C/min => 64C => 2.5C/min => 155C => 5C/min => 250C; CAS no: 490915; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Martinez, R.M.; Cases, M.A.; Sotomayor. J.A., Watering level effect on Thymus hyemalis lange essential oil yield and composition, J. Agric. Food Chem., 51, 2003, 5420-5427., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(4min) =>1C/min =>64C =>2.5C/min =>155C =>5C/min => 250C; CAS no: 490915; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Martinez, R.M.; Goodner, K.L.; Baldwin, E.A.; Sotomayor, J.A., Seasonal variation of Thymus hyemalis Lange and Spanish Thymus vulgaris L. essential oils composition, Ind. Crops Prod., 24, 2006, 253-263., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(4min)=>1C/min=>64C=>2.5C/min=>155C=>5C/min=>250C; CAS no: 490915; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sotomayor, J.A.; Martinez, R.M.; Garcia, A.J.; Jordan, M.J., Thymus zygis Subsp. Gracilis: watering level effect on phytomass production and essential oil quality, J. Agric. Food Chem., 52, 2004, 5418-5424.) NIST Spectra nist ri
      1258 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 490915; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 20, 2005, 164-168.) NIST Spectra nist ri
      1248 (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: 4 K/min; Start T: 40 C; End T: 240 C; CAS no: 490915; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sefidkon, F.; Jamzad, Z., Chemical composition of the essential oil of three Iranian Satureja species (S. mutica, S. macrantha and S. intermedia), Food Chem., 91, 2005, 1-4.) NIST Spectra nist ri
      1252 (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: 3 K/min; Start T: 60 C; End T: 230 C; End time: 20 min; CAS no: 490915; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Skoula, M.; Grayer, R.J., Volatile oils of Coridothymus capitatus, Satureja thymbra, Satureja spinosa and Thymbra calostachya (Lamiaceae) from Crete, Flavour Fragr. J., 20, 2005, 573-576.) NIST Spectra nist ri
      1244 (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: 4 K/min; Start T: 60 C; End T: 275 C; CAS no: 490915; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hajhashemi V.; Ghannadi A.; Jafarabadi H., Black cumin seed essential oil, as a potent analgesic and antiinflammatory drug, Phytother. Res., 18, 2004, 195-199.) NIST Spectra nist ri
      1242 (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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 30 min; CAS no: 490915; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Porcedda, S.; Caredda, A.; de Gioannis, B.; Vargiu, L.; la Colla, P., Extraction of Juniperus oxycedrus ssp. Oxycedrus essential oil by supercritical carbon dioxide: influence of some process parameters and biological activity, Flavour Fragr. J., 18, 2003, 390-397.) NIST Spectra nist ri
      1245 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; End time: 15 min; Start time: 5 min; CAS no: 490915; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Cornu, A.; Carnat, A.-P.; Martin, B.; Coulon, J.-B.; Lamaison, J.-L.; Berdague, J.-L., Solid-phase microextraction of volatile components from natural grassland plants, J. Agric. Food Chem., 49, 2001, 203-209.) NIST Spectra nist ri
    • Retention Index (Linear):

      1216 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 490915; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bendahou, M.; Muselli, A.; Grignon-Dubois, M.; Benyoucef, M.; Desjobert, J.-M.; Bernardini, A.-F.; Costa, J., Antimicrobial activity and chemical composition of Origanum glandulosum Desf. essential oil and extract obtained by microwave extraction: Comparison with hydrodistillation, Food Chem., 106, 2008, 132-139.) NIST Spectra nist ri
      1251 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 270 C; End time: 20 min; Start time: 5 min; CAS no: 490915; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Senatore, F.; Lentini, F.; Venza, F.; Bruno, M.; Napolitano, F., Composition and antibacterial activity of the essential oil of Anisochilus carnosus (Linn. fil.) Benth., a Tamil plant acclimatized in Sicily, Flavour Fragr. J., 18, 2003, 202-204.) NIST Spectra nist ri
      1222 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 10 min; Start time: 2 min; CAS no: 490915; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Milos, M.; Radonic, A., Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in Croatia, Food Chem., 68, 2000, 333-338.) NIST Spectra nist ri
      1252 (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: 30 min; Start time: 8 min; CAS no: 490915; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153., 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: 2.5 K/min; Start T: 45 C; End T: 180 C; Start time: 10 min; CAS no: 490915; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hudaib, M.; Speroni, E.; di Pietra, A.M.; Cavrini, V., GC/MS evaluation of thyme (Thymus vulgaris L.) oil composition and variations during the vegetative cycle, J. Pharm. Biomed. Anal., 29, 2002, 691-700.) NIST Spectra nist ri
      1249 (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: 3 K/min; Start T: 50 C; End T: 280 C; Start time: 5 min; CAS no: 490915; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Economakis, C.; Skaltsa, H.; Demetzos, C.; Sokovic, M.; Thanos, C.A., Effect of phosphorus concentration of the nutrient solution on the volatile constituents of leaves and bracts of Origanum dictamnus, J. Agric. Food Chem., 50, 2002, 6276-6280.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 232.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 103.9±0.0 °C
Index of Refraction: 1.505
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.95
ACD/KOC (pH 5.5): 274.97
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.95
ACD/KOC (pH 7.4): 274.97
Polar Surface Area: 34 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 154.1±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) = 2.25
 Log Kow (Exper. database match) = 2.20
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 274.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0673 (Modified Grain method)
 MP (exp database): 45.5 deg C
 BP (exp database): 232 deg C
 Subcooled liquid VP: 0.104 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 865.3
 log Kow used: 2.20 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 542.69 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.28E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.680E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.20 (exp database)
 Log Kaw used: -6.666 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.866
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6830
 Biowin2 (Non-Linear Model) : 0.4430
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7913 (weeks )
 Biowin4 (Primary Survey Model) : 3.5664 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4220
 Biowin6 (MITI Non-Linear Model): 0.3700
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4993
 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): 13.9 Pa (0.104 mm Hg)
 Log Koa (Koawin est ): 8.866
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.16E-007 
 Octanol/air (Koa) model: 0.00018 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.81E-006 
 Mackay model : 1.73E-005 
 Octanol/air (Koa) model: 0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 23.7011 E-12 cm3/molecule-sec
 Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.415 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
 Half-Life = 0.504 Days (at 7E11 mol/cm3)
 Half-Life = 12.090 Hrs
 Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 11.56
 Log Koc: 1.063 

 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 = 0.994 (BCF = 9.863)
 log Kow used: 2.20 (expkow database)

 Volatilization from Water:
 Henry LC: 5.28E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.421E+005 hours (5921 days)
 Half-Life from Model Lake : 1.55E+006 hours (6.459E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.48 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.38 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0841 5.71 1000 
 Water 22.1 360 1000 
 Soil 77.8 720 1000 
 Sediment 0.099 3.24e+003 0 
 Persistence Time: 665 hr




 

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