Trifluoromethanesulfonic anhydride C2F6O5S2 structure – Flashcards
Flashcard maker : Joseph Fraser
Contents
| Molecular Formula | C2F6O5S2 |
| Average mass | 282.139 Da |
| Density | 2.0±0.1 g/cm3 |
| Boiling Point | 82.6±0.0 °C at 760 mmHg |
| Flash Point | -0.6±25.9 °C |
| Molar Refractivity | 31.4±0.4 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 34.1±3.0 dyne/cm |
| Molar Volume | 142.8±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: | 2.0±0.1 g/cm3 |
| Boiling Point: | 82.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 86.8±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.0±3.0 kJ/mol |
| Flash Point: | -0.6±25.9 °C |
| Index of Refraction: | 1.359 |
| Molar Refractivity: | 31.4±0.4 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.12 |
| ACD/LogD (pH 5.5): | 2.87 |
| ACD/BCF (pH 5.5): | 89.10 |
| ACD/KOC (pH 5.5): | 865.64 |
| ACD/LogD (pH 7.4): | 2.87 |
| ACD/BCF (pH 7.4): | 89.10 |
| ACD/KOC (pH 7.4): | 865.64 |
| Polar Surface Area: | 94 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 34.1±3.0 dyne/cm |
| Molar Volume: | 142.8±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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.79 (Adapted Stein & Brown method) Melting Pt (deg C): 77.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00248 (Modified Grain method) Subcooled liquid VP: 0.00776 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): 11.6 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 445.03 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.937E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -4.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4276 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5498 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8919 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0229 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): 1.03 Pa (0.00776 mm Hg) Log Koa (Koawin est ): 7.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E-006 Octanol/air (Koa) model: 2.34E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000105 Mackay model : 0.000232 Octanol/air (Koa) model: 0.00187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec Half-Life = ------- Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 133 Log Koc: 2.124 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 = 2.121 (BCF = 132) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.17E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 842.2 hours (35.09 days) Half-Life from Model Lake : 9329 hours (388.7 days) Removal In Wastewater Treatment: Total removal: 17.26 percent Total biodegradation: 0.22 percent Total sludge adsorption: 16.99 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.549 1e+005 1000 Water 6.57 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 1.12 3.89e+004 0 Persistence Time: 4.87e+003 hr
