9,10-phenanthraquinone C14H8O2 structure – Flashcards
Flashcard maker : Joseph Fraser
Contents
| Molecular Formula | C14H8O2 |
| Average mass | 208.212 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 360.0±0.0 °C at 760 mmHg |
| Flash Point | 163.1±4.4 °C |
| Molar Refractivity | 58.7±0.3 cm3 |
| Polarizability | 23.3±0.5 10-24cm3 |
| Surface Tension | 55.8±3.0 dyne/cm |
| Molar Volume | 159.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.3±0.1 g/cm3 |
| Boiling Point: | 360.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.6±3.0 kJ/mol |
| Flash Point: | 163.1±4.4 °C |
| Index of Refraction: | 1.659 |
| Molar Refractivity: | 58.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.13 |
| ACD/LogD (pH 5.5): | 3.23 |
| ACD/BCF (pH 5.5): | 167.03 |
| ACD/KOC (pH 5.5): | 1357.31 |
| ACD/LogD (pH 7.4): | 3.23 |
| ACD/BCF (pH 7.4): | 167.03 |
| ACD/KOC (pH 7.4): | 1357.31 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 23.3±0.5 10-24cm3 |
| Surface Tension: | 55.8±3.0 dyne/cm |
| Molar Volume: | 159.1±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) = 3.56 Log Kow (Exper. database match) = 2.52 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.67 (Adapted Stein & Brown method) Melting Pt (deg C): 133.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-007 (Modified Grain method) MP (exp database): 209 deg C BP (exp database): 360 deg C Subcooled liquid VP: 7.63E-005 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): 21.71 log Kow used: 2.52 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7.5 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5064 mg/L Wat Sol (Exper. database match) = 7.50 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.075E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (exp database) Log Kaw used: -6.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6484 Biowin2 (Non-Linear Model) : 0.5130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months) Biowin4 (Primary Survey Model) : 3.5473 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1584 Biowin6 (MITI Non-Linear Model): 0.0742 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0726 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): 0.0102 Pa (7.63E-005 mm Hg) Log Koa (Koawin est ): 9.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000295 Octanol/air (Koa) model: 0.000736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.023 Octanol/air (Koa) model: 0.0556 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1758 E-12 cm3/molecule-sec Half-Life = 1.732 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 231.4 Log Koc: 2.364 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 = 1.240 (BCF = 17.39) log Kow used: 2.52 (expkow database) Volatilization from Water: Henry LC: 2.7E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.129E+005 hours (1.304E+004 days) Half-Life from Model Lake : 3.414E+006 hours (1.422E+005 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.0237 41.6 1000 Water 16 900 1000 Soil 83.9 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.63e+003 hr
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