Deoxo-Fluor C6H14F3NO2S structure – Flashcards
Flashcard maker : Mike Bryan
| Molecular Formula | C6H14F3NO2S |
| Average mass | 221.241 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 256.3±25.0 °C at 760 mmHg |
| Flash Point | 108.8±23.2 °C |
| Molar Refractivity | 44.2±0.5 cm3 |
| Polarizability | 17.5±0.5 10-24cm3 |
| Surface Tension | 24.7±7.0 dyne/cm |
| Molar Volume | 185.7±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 256.3±25.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.4±3.0 kJ/mol |
| Flash Point: | 108.8±23.2 °C |
| Index of Refraction: | 1.392 |
| Molar Refractivity: | 44.2±0.5 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: |
| ACD/LogP: | |
| ACD/LogD (pH 5.5): | |
| ACD/BCF (pH 5.5): | |
| ACD/KOC (pH 5.5): | |
| ACD/LogD (pH 7.4): | |
| ACD/BCF (pH 7.4): | |
| ACD/KOC (pH 7.4): | |
| Polar Surface Area: | 22 Å2 |
| Polarizability: | 17.5±0.5 10-24cm3 |
| Surface Tension: | 24.7±7.0 dyne/cm |
| Molar Volume: | 185.7±7.0 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) = 0.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.19 (Adapted Stein & Brown method) Melting Pt (deg C): -14.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.265 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.66e+004 log Kow used: 0.36 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.647E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.36 (KowWin est) Log Kaw used: -4.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0525 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6929 (weeks-months) Biowin4 (Primary Survey Model) : 3.5091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3075 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2664 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): 32.4 Pa (0.243 mm Hg) Log Koa (Koawin est ): 4.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26E-008 Octanol/air (Koa) model: 1.59E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.34E-006 Mackay model : 7.41E-006 Octanol/air (Koa) model: 1.27E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4782 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.15 Log Koc: 1.047 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: 0.36 (estimated) Volatilization from Water: Henry LC: 8.66E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1007 hours (41.96 days) Half-Life from Model Lake : 1.111E+004 hours (463 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.306 3.36 1000 Water 53.7 900 1000 Soil 45.9 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 559 hr
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