phenalenone C13H8O structure – Flashcards
Flashcard maker : Julia Rush
Contents
| Molecular Formula | C13H8O |
| Average mass | 180.202 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 355.2±35.0 °C at 760 mmHg |
| Flash Point | 157.9±20.9 °C |
| Molar Refractivity | 56.0±0.3 cm3 |
| Polarizability | 22.2±0.5 10-24cm3 |
| Surface Tension | 56.3±3.0 dyne/cm |
| Molar Volume | 142.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 355.2±35.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.0±3.0 kJ/mol |
| Flash Point: | 157.9±20.9 °C |
| Index of Refraction: | 1.716 |
| Molar Refractivity: | 56.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.45 |
| ACD/LogD (pH 5.5): | 3.30 |
| ACD/BCF (pH 5.5): | 189.70 |
| ACD/KOC (pH 5.5): | 1486.80 |
| ACD/LogD (pH 7.4): | 3.30 |
| ACD/BCF (pH 7.4): | 189.70 |
| ACD/KOC (pH 7.4): | 1486.80 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 22.2±0.5 10-24cm3 |
| Surface Tension: | 56.3±3.0 dyne/cm |
| Molar Volume: | 142.4±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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.15 (Adapted Stein & Brown method) Melting Pt (deg C): 99.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-005 (Modified Grain method) MP (exp database): 154 deg C VP (exp database): 6.80E-06 mm Hg at 25 deg C Subcooled liquid VP: 0.000128 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.468 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9792 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 : 1.03E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.676E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -5.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6686 Biowin2 (Non-Linear Model) : 0.4992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7785 (weeks ) Biowin4 (Primary Survey Model) : 3.5655 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3554 Biowin6 (MITI Non-Linear Model): 0.2563 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2754 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): 0.0171 Pa (0.000128 mm Hg) Log Koa (Koawin est ): 8.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000176 Octanol/air (Koa) model: 0.000143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00631 Mackay model : 0.0139 Octanol/air (Koa) model: 0.0113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.8679 E-12 cm3/molecule-sec Half-Life = 0.448 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.378 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): 0.0101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1055 Log Koc: 3.023 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 = 1.068 (BCF = 11.68) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7632 hours (318 days) Half-Life from Model Lake : 8.337E+004 hours (3474 days) Removal In Wastewater Treatment: Total removal: 10.77 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.422 5.91 1000 Water 22.7 360 1000 Soil 76.1 720 1000 Sediment 0.805 3.24e+003 0 Persistence Time: 517 hr
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