Hexafluoro-2-butyne C4F6 structure – Flashcards
Flashcard maker : Rebecca Baker
Contents
| Molecular Formula | C4F6 |
| Average mass | 162.033 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | -24.6±35.0 °C at 760 mmHg |
| Flash Point | -35.9±17.9 °C |
| Molar Refractivity | 19.5±0.3 cm3 |
| Polarizability | 7.7±0.5 10-24cm3 |
| Surface Tension | 14.7±3.0 dyne/cm |
| Molar Volume | 110.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | -24.6±35.0 °C at 760 mmHg |
| Vapour Pressure: | 4087.2±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 21.9±3.0 kJ/mol |
| Flash Point: | -35.9±17.9 °C |
| Index of Refraction: | 1.281 |
| Molar Refractivity: | 19.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.20 |
| ACD/LogD (pH 5.5): | 2.68 |
| ACD/BCF (pH 5.5): | 64.67 |
| ACD/KOC (pH 5.5): | 688.22 |
| ACD/LogD (pH 7.4): | 2.68 |
| ACD/BCF (pH 7.4): | 64.67 |
| ACD/KOC (pH 7.4): | 688.22 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 7.7±0.5 10-24cm3 |
| Surface Tension: | 14.7±3.0 dyne/cm |
| Molar Volume: | 110.7±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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 0.90 (Adapted Stein & Brown method) Melting Pt (deg C): -68.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.82E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -117.4 deg C BP (exp database): -24.6 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 572.5 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.830E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: 1.436 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 0.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3704 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8152 (months ) Biowin4 (Primary Survey Model) : 3.0652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3344 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8361 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): 4.75E+005 Pa (3.56E+003 mm Hg) Log Koa (Koawin est ): 0.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E-012 Octanol/air (Koa) model: 2.37E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.28E-010 Mackay model : 5.06E-010 Octanol/air (Koa) model: 1.89E-010 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.0000 E-12 cm3/molecule-sec Half-Life = 0.396 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.754 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.67E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 725.3 Log Koc: 2.861 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 = 1.165 (BCF = 14.61) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 0.667 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.3 hours Half-Life from Model Lake : 120.9 hours (5.038 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.61 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.87 percent Total to Air: 98.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11 9.5 1000 Water 87.3 1.44e+003 1000 Soil 1.07 2.88e+003 1000 Sediment 0.646 1.3e+004 0 Persistence Time: 95.9 hr
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