Coronene C24H12 structure – Flashcards
Flashcard maker : Jill Lopez
Contents
| Molecular Formula | C24H12 |
| Average mass | 300.352 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 525.6±17.0 °C at 760 mmHg |
| Flash Point | 265.2±15.1 °C |
| Molar Refractivity | 111.4±0.3 cm3 |
| Polarizability | 44.1±0.5 10-24cm3 |
| Surface Tension | 85.8±3.0 dyne/cm |
| Molar Volume | 204.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 525.6±17.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 77.0±0.8 kJ/mol |
| Flash Point: | 265.2±15.1 °C |
| Index of Refraction: | 2.140 |
| Molar Refractivity: | 111.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.38 |
| ACD/LogD (pH 5.5): | 7.18 |
| ACD/BCF (pH 5.5): | 167735.92 |
| ACD/KOC (pH 5.5): | 191145.45 |
| ACD/LogD (pH 7.4): | 7.18 |
| ACD/BCF (pH 7.4): | 167735.92 |
| ACD/KOC (pH 7.4): | 191145.45 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 44.1±0.5 10-24cm3 |
| Surface Tension: | 85.8±3.0 dyne/cm |
| Molar Volume: | 204.7±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) = 6.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.53 (Adapted Stein & Brown method) Melting Pt (deg C): 209.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-010 (Modified Grain method) Subcooled liquid VP: 4E-008 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): 0.002704 log Kow used: 6.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0233e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.431E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.49 (KowWin est) Log Kaw used: -6.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0532 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7338 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7107 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0899 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2653 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.1094 BioHC Half-Life (days) : 1286.5562 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.33E-006 Pa (4E-008 mm Hg) Log Koa (Koawin est ): 12.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.563 Octanol/air (Koa) model: 1.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.1746 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.321 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.386E+006 Log Koc: 6.868 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 = 4.294 (BCF = 1.969e+004) log Kow used: 6.49 (estimated) Volatilization from Water: Henry LC: 1.69E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.004E+004 hours (2502 days) Half-Life from Model Lake : 6.552E+005 hours (2.73E+004 days) Removal In Wastewater Treatment: Total removal: 93.42 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.65 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 0.00904 2.2 1000 Water 1.03 4.32e+003 1000 Soil 43.8 8.64e+003 1000 Sediment 55.2 3.89e+004 0 Persistence Time: 1.03e+004 hr
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