UNII:9CHD818V8Z C9H5F15O structure – Flashcards
Flashcard maker : Michael Seabolt
Contents
| Molecular Formula | C9H5F15O |
| Average mass | 414.111 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 126.7±40.0 °C at 760 mmHg |
| Flash Point | 36.1±23.2 °C |
| Molar Refractivity | 47.7±0.3 cm3 |
| Polarizability | 18.9±0.5 10-24cm3 |
| Surface Tension | 14.5±3.0 dyne/cm |
| Molar Volume | 265.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.6±0.1 g/cm3 |
| Boiling Point: | 126.7±40.0 °C at 760 mmHg |
| Vapour Pressure: | 14.0±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.9±3.0 kJ/mol |
| Flash Point: | 36.1±23.2 °C |
| Index of Refraction: | 1.287 |
| Molar Refractivity: | 47.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 9.50 |
| ACD/LogD (pH 5.5): | 6.39 |
| ACD/BCF (pH 5.5): | 42423.07 |
| ACD/KOC (pH 5.5): | 71453.02 |
| ACD/LogD (pH 7.4): | 6.39 |
| ACD/BCF (pH 7.4): | 42423.07 |
| ACD/KOC (pH 7.4): | 71453.02 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 18.9±0.5 10-24cm3 |
| Surface Tension: | 14.5±3.0 dyne/cm |
| Molar Volume: | 265.5±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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 116.05 (Adapted Stein & Brown method) Melting Pt (deg C): -39.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 22.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01653 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0010604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E+002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.318E+002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: 3.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.0939 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): -0.1120 (recalcitrant) Biowin4 (Primary Survey Model) : 1.8036 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0626 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8117 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): 2.77E+003 Pa (20.8 mm Hg) Log Koa (Koawin est ): 2.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-009 Octanol/air (Koa) model: 3.72E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.91E-008 Mackay model : 8.65E-008 Octanol/air (Koa) model: 2.97E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.6628 E-12 cm3/molecule-sec Half-Life = 16.138 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.28E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.428E+004 Log Koc: 4.974 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 = 3.971 (BCF = 9345) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 190 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.077 hours Half-Life from Model Lake : 193.3 hours (8.054 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 100.00 percent Total biodegradation: 0.17 percent Total sludge adsorption: 58.65 percent Total to Air: 41.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.11 387 1000 Water 2.71 4.32e+003 1000 Soil 0.179 8.64e+003 1000 Sediment 95 3.89e+004 0 Persistence Time: 3.16e+003 hr
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