methyl thioacetate C3H6OS structure – Flashcards
Flashcard maker : Claire Forth
Contents
| Molecular Formula | C3H6OS |
| Average mass | 90.144 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 89.7±9.0 °C at 760 mmHg |
| Flash Point | 6.4±12.3 °C |
| Molar Refractivity | 24.0±0.3 cm3 |
| Polarizability | 9.5±0.5 10-24cm3 |
| Surface Tension | 29.2±3.0 dyne/cm |
| Molar Volume | 89.1±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 89.7±9.0 °C at 760 mmHg |
| Vapour Pressure: | 57.9±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.0±3.0 kJ/mol |
| Flash Point: | 6.4±12.3 °C |
| Index of Refraction: | 1.450 |
| Molar Refractivity: | 24.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.73 |
| ACD/LogD (pH 5.5): | 0.92 |
| ACD/BCF (pH 5.5): | 2.95 |
| ACD/KOC (pH 5.5): | 75.57 |
| ACD/LogD (pH 7.4): | 0.92 |
| ACD/BCF (pH 7.4): | 2.95 |
| ACD/KOC (pH 7.4): | 75.57 |
| Polar Surface Area: | 42 Å2 |
| Polarizability: | 9.5±0.5 10-24cm3 |
| Surface Tension: | 29.2±3.0 dyne/cm |
| Molar Volume: | 89.1±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) = 0.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 115.66 (Adapted Stein & Brown method) Melting Pt (deg C): -55.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.012e+004 log Kow used: 0.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4145e+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 : 6.24E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.813E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.22 (KowWin est) Log Kaw used: -2.593 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.813 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7046 Biowin2 (Non-Linear Model) : 0.8492 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0000 (weeks ) Biowin4 (Primary Survey Model) : 3.7177 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4448 Biowin6 (MITI Non-Linear Model): 0.4906 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6769 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): 2.37E+003 Pa (17.8 mm Hg) Log Koa (Koawin est ): 2.813 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E-009 Octanol/air (Koa) model: 1.6E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.57E-008 Mackay model : 1.01E-007 Octanol/air (Koa) model: 1.28E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6596 E-12 cm3/molecule-sec Half-Life = 6.445 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 77.339 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.34E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.272 Log Koc: 0.631 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: 0.22 (estimated) Volatilization from Water: Henry LC: 6.24E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.877 hours Half-Life from Model Lake : 187.4 hours (7.807 days) Removal In Wastewater Treatment: Total removal: 5.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.71 percent Total to Air: 3.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12 155 1000 Water 45 360 1000 Soil 42.9 720 1000 Sediment 0.0835 3.24e+003 0 Persistence Time: 288 hr
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