triflimidic acid CH2F3NO2S structure – Flashcards
Flashcard maker : Judith Simpson
| Molecular Formula | CH2F3NO2S |
| Average mass | 149.092 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 164.6±45.0 °C at 760 mmHg |
| Flash Point | 53.3±28.7 °C |
| Molar Refractivity | 19.5±0.4 cm3 |
| Polarizability | 7.7±0.5 10-24cm3 |
| Surface Tension | 33.8±3.0 dyne/cm |
| Molar Volume | 86.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.7±0.1 g/cm3 |
| Boiling Point: | 164.6±45.0 °C at 760 mmHg |
| Vapour Pressure: | 2.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.1±3.0 kJ/mol |
| Flash Point: | 53.3±28.7 °C |
| Index of Refraction: | 1.370 |
| Molar Refractivity: | 19.5±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.24 |
| ACD/LogD (pH 5.5): | 1.04 |
| ACD/BCF (pH 5.5): | 3.56 |
| ACD/KOC (pH 5.5): | 83.34 |
| ACD/LogD (pH 7.4): | 0.08 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 8.93 |
| Polar Surface Area: | 69 Å2 |
| Polarizability: | 7.7±0.5 10-24cm3 |
| Surface Tension: | 33.8±3.0 dyne/cm |
| Molar Volume: | 86.1±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) = 0.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.25 (Adapted Stein & Brown method) Melting Pt (deg C): 24.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.524e+004 log Kow used: 0.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.9746e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.523E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.82 (KowWin est) Log Kaw used: -3.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1561 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3567 (weeks-months) Biowin4 (Primary Survey Model) : 3.3582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3207 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): 237 Pa (1.78 mm Hg) Log Koa (Koawin est ): 3.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-008 Octanol/air (Koa) model: 2.39E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.57E-007 Mackay model : 1.01E-006 Octanol/air (Koa) model: 1.91E-007 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): 7.34E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.29 Log Koc: 1.452 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: 0.82 (estimated) Volatilization from Water: Henry LC: 1.66E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 44.31 hours (1.846 days) Half-Life from Model Lake : 585.8 hours (24.41 days) Removal In Wastewater Treatment: Total removal: 2.77 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.92 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.65 1e+005 1000 Water 48.4 900 1000 Soil 43.8 1.8e+003 1000 Sediment 0.099 8.1e+003 0 Persistence Time: 558 hr
