4H-Cyclopenta[def]phenanthren-4-one C15H8O structure – Flashcards
Flashcard maker : Joseph Fraser
| Molecular Formula | C15H8O |
| Average mass | 204.223 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 411.6±12.0 °C at 760 mmHg |
| Flash Point | 185.9±14.5 °C |
| Molar Refractivity | 65.0±0.3 cm3 |
| Polarizability | 25.8±0.5 10-24cm3 |
| Surface Tension | 69.9±3.0 dyne/cm |
| Molar Volume | 147.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 411.6±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.4±3.0 kJ/mol |
| Flash Point: | 185.9±14.5 °C |
| Index of Refraction: | 1.832 |
| Molar Refractivity: | 65.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.96 |
| ACD/LogD (pH 5.5): | 4.26 |
| ACD/BCF (pH 5.5): | 1024.50 |
| ACD/KOC (pH 5.5): | 4971.92 |
| ACD/LogD (pH 7.4): | 4.26 |
| ACD/BCF (pH 7.4): | 1024.50 |
| ACD/KOC (pH 7.4): | 4971.92 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 25.8±0.5 10-24cm3 |
| Surface Tension: | 69.9±3.0 dyne/cm |
| Molar Volume: | 147.8±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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.83 (Adapted Stein & Brown method) Melting Pt (deg C): 132.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-006 (Modified Grain method) Subcooled liquid VP: 3.19E-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): 0.9438 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.602E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -5.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6571 Biowin2 (Non-Linear Model) : 0.4147 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7254 (weeks-months) Biowin4 (Primary Survey Model) : 3.5309 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2880 Biowin6 (MITI Non-Linear Model): 0.1714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3192 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): 0.00425 Pa (3.19E-005 mm Hg) Log Koa (Koawin est ): 9.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000705 Octanol/air (Koa) model: 0.000986 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0248 Mackay model : 0.0534 Octanol/air (Koa) model: 0.0731 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9951 E-12 cm3/molecule-sec Half-Life = 2.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.696 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0391 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3590 Log Koc: 3.555 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 = 1.647 (BCF = 44.34) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 8.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9962 hours (415.1 days) Half-Life from Model Lake : 1.088E+005 hours (4533 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.389 51.4 1000 Water 12.6 900 1000 Soil 82.9 1.8e+003 1000 Sediment 4.12 8.1e+003 0 Persistence Time: 1.57e+003 hr
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