Thymoquinone C10H12O2 structure – Flashcards
Flashcard maker : Michael Seabolt
Contents
| 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 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Spectroscopy
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
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
