Hexafluorocyclobutene C4F6 structure – Flashcards
Flashcard maker : Niamh Mitchell
Contents
| Molecular Formula | C4F6 |
| Average mass | 162.033 Da |
| Density | 1.6±0.1 g/cm3 |
| Boiling Point | 6.5±40.0 °C at 760 mmHg |
| Flash Point | -22.4±19.3 °C |
| Molar Refractivity | 18.7±0.4 cm3 |
| Polarizability | 7.4±0.5 10-24cm3 |
| Surface Tension | 11.7±5.0 dyne/cm |
| Molar Volume | 101.7±5.0 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: | 1.6±0.1 g/cm3 |
| Boiling Point: | 6.5±40.0 °C at 760 mmHg |
| Vapour Pressure: | 1453.2±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 24.4±3.0 kJ/mol |
| Flash Point: | -22.4±19.3 °C |
| Index of Refraction: | 1.295 |
| Molar Refractivity: | 18.7±0.4 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.28 |
| ACD/LogD (pH 5.5): | 2.70 |
| ACD/BCF (pH 5.5): | 65.86 |
| ACD/KOC (pH 5.5): | 697.20 |
| ACD/LogD (pH 7.4): | 2.70 |
| ACD/BCF (pH 7.4): | 65.86 |
| ACD/KOC (pH 7.4): | 697.20 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 7.4±0.5 10-24cm3 |
| Surface Tension: | 11.7±5.0 dyne/cm |
| Molar Volume: | 101.7±5.0 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 5.02 (Adapted Stein & Brown method) Melting Pt (deg C): -80.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -60 deg C BP (exp database): 5.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1002 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76.301 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.617E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: 2.196 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): -0.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3025 Biowin2 (Non-Linear Model) : 0.0607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4169 (weeks-months) Biowin4 (Primary Survey Model) : 3.3071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4696 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1676 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): 1.96E+005 Pa (1.47E+003 mm Hg) Log Koa (Koawin est ): -0.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E-011 Octanol/air (Koa) model: 2.16E-013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.53E-010 Mackay model : 1.22E-009 Octanol/air (Koa) model: 1.73E-011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8019 E-12 cm3/molecule-sec Half-Life = 3.817 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.808 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.028000 E-17 cm3/molecule-sec Half-Life = 40.929 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 8.89E-010 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 828.1 Log Koc: 2.918 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 = 0.946 (BCF = 8.827) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 3.84 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.299 hours Half-Life from Model Lake : 120.9 hours (5.038 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.93 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.57 percent Total to Air: 99.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.3 83.8 1000 Water 61.8 900 1000 Soil 0.559 1.8e+003 1000 Sediment 0.285 8.1e+003 0 Persistence Time: 126 hr
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