Trifluoromethanesulfonic acid CHF3O3S structure – Flashcards
Flashcard maker : Lisa Currey
Contents
| Molecular Formula | CHF3O3S |
| Average mass | 150.077 Da |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 162.0±0.0 °C at 760 mmHg |
| Flash Point | |
| Molar Refractivity | 17.4±0.4 cm3 |
| Polarizability | 6.9±0.5 10-24cm3 |
| Surface Tension | 35.7±3.0 dyne/cm |
| Molar Volume | 80.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.9±0.1 g/cm3 |
| Boiling Point: | 162.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.1±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.354 |
| Molar Refractivity: | 17.4±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.37 |
| ACD/LogD (pH 5.5): | -3.88 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.88 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 6.9±0.5 10-24cm3 |
| Surface Tension: | 35.7±3.0 dyne/cm |
| Molar Volume: | 80.0±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) = -0.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.92 (Adapted Stein & Brown method) Melting Pt (deg C): 23.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.545 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 166 deg C VP (exp database): 1.00E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.975e+005 log Kow used: -0.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.449E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.49 (KowWin est) Log Kaw used: -5.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2641 Biowin2 (Non-Linear Model) : 0.8851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5472 (weeks-months) Biowin4 (Primary Survey Model) : 3.5340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3178 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): 13.3 Pa (0.1 mm Hg) Log Koa (Koawin est ): 4.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-007 Octanol/air (Koa) model: 1.96E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.13E-006 Mackay model : 1.8E-005 Octanol/air (Koa) model: 1.57E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1400 E-12 cm3/molecule-sec Half-Life = 76.400 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.247 Log Koc: 0.352 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 = 0.500 (BCF = 3.162) log Kow used: -0.49 (estimated) Volatilization from Water: Henry LC: 9.92E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7231 hours (301.3 days) Half-Life from Model Lake : 7.899E+004 hours (3291 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.2 1.83e+003 1000 Water 47.7 900 1000 Soil 51 1.8e+003 1000 Sediment 0.0918 8.1e+003 0 Persistence Time: 858 hr
