Flurothyl C4H4F6O structure – Flashcards
Flashcard maker : William Hopper
Contents
| Molecular Formula | C4H4F6O |
| Average mass | 182.064 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 63.9±0.0 °C at 760 mmHg |
| Flash Point | 1.7±0.0 °C |
| Molar Refractivity | 23.2±0.3 cm3 |
| Polarizability | 9.2±0.5 10-24cm3 |
| Surface Tension | 13.9±3.0 dyne/cm |
| Molar Volume | 133.7±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 63.9±0.0 °C at 760 mmHg |
| Vapour Pressure: | 180.5±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.3±3.0 kJ/mol |
| Flash Point: | 1.7±0.0 °C |
| Index of Refraction: | 1.277 |
| Molar Refractivity: | 23.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.46 |
| ACD/LogD (pH 5.5): | 1.76 |
| ACD/BCF (pH 5.5): | 12.90 |
| ACD/KOC (pH 5.5): | 217.08 |
| ACD/LogD (pH 7.4): | 1.76 |
| ACD/BCF (pH 7.4): | 12.90 |
| ACD/KOC (pH 7.4): | 217.08 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 9.2±0.5 10-24cm3 |
| Surface Tension: | 13.9±3.0 dyne/cm |
| Molar Volume: | 133.7±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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 9.50 (Adapted Stein & Brown method) Melting Pt (deg C): -107.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 181 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 63.9 deg C VP (exp database): 1.56E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1333 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 455.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-002 atm-m3/mole Group Method: 5.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.253E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: 0.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.294 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7273 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7622 (months ) Biowin4 (Primary Survey Model) : 3.0265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3751 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6308 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): 2.08E+004 Pa (156 mm Hg) Log Koa (Koawin est ): 1.294 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-010 Octanol/air (Koa) model: 4.83E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.21E-009 Mackay model : 1.15E-008 Octanol/air (Koa) model: 3.86E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0995 E-12 cm3/molecule-sec Half-Life = 107.529 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.37E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.79 Log Koc: 1.862 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 = 0.748 (BCF = 5.598) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.528 hours Half-Life from Model Lake : 129.8 hours (5.409 days) Removal In Wastewater Treatment: Total removal: 67.65 percent Total biodegradation: 0.04 percent Total sludge adsorption: 0.96 percent Total to Air: 66.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 45.2 1.58e+004 1000 Water 45.9 1.44e+003 1000 Soil 8.74 2.88e+003 1000 Sediment 0.159 1.3e+004 0 Persistence Time: 191 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
