2,7-Dihydroxy-9-fluorenone C13H8O3 structure – Flashcards
Flashcard maker : Noel Macdonald
Contents
| Molecular Formula | C13H8O3 |
| Average mass | 212.201 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 444.5±20.0 °C at 760 mmHg |
| Flash Point | 236.7±18.3 °C |
| Molar Refractivity | 57.7±0.3 cm3 |
| Polarizability | 22.9±0.5 10-24cm3 |
| Surface Tension | 77.2±3.0 dyne/cm |
| Molar Volume | 141.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 444.5±20.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.9±3.0 kJ/mol |
| Flash Point: | 236.7±18.3 °C |
| Index of Refraction: | 1.749 |
| Molar Refractivity: | 57.7±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.71 |
| ACD/LogD (pH 5.5): | 2.44 |
| ACD/BCF (pH 5.5): | 42.18 |
| ACD/KOC (pH 5.5): | 506.77 |
| ACD/LogD (pH 7.4): | 2.43 |
| ACD/BCF (pH 7.4): | 40.80 |
| ACD/KOC (pH 7.4): | 490.20 |
| Polar Surface Area: | 58 Å2 |
| Polarizability: | 22.9±0.5 10-24cm3 |
| Surface Tension: | 77.2±3.0 dyne/cm |
| Molar Volume: | 141.7±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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.94 (Adapted Stein & Brown method) Melting Pt (deg C): 166.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-008 (Modified Grain method) Subcooled liquid VP: 3.87E-007 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): 68.51 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 446.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.461E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -12.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8850 Biowin2 (Non-Linear Model) : 0.7957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8205 (weeks ) Biowin4 (Primary Survey Model) : 3.5987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3763 Biowin6 (MITI Non-Linear Model): 0.2555 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0331 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): 5.16E-005 Pa (3.87E-007 mm Hg) Log Koa (Koawin est ): 15.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0581 Octanol/air (Koa) model: 318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.677 Mackay model : 0.823 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.3510 E-12 cm3/molecule-sec Half-Life = 0.526 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.307 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2826 Log Koc: 3.451 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 = 0.455 (BCF = 2.848) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 7.33E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.164E+011 hours (4.848E+009 days) Half-Life from Model Lake : 1.269E+012 hours (5.289E+010 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 4.83e-007 12.6 1000 Water 18.2 360 1000 Soil 81.6 720 1000 Sediment 0.147 3.24e+003 0 Persistence Time: 758 hr
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