2-(Methylthio)thiazoline C4H7NS2 structure – Flashcards
Flashcard maker : Suzette Hendon
| Molecular Formula | C4H7NS2 |
| Average mass | 133.235 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 216.5±9.0 °C at 760 mmHg |
| Flash Point | 84.7±18.7 °C |
| Molar Refractivity | 36.9±0.5 cm3 |
| Polarizability | 14.6±0.5 10-24cm3 |
| Surface Tension | 48.0±7.0 dyne/cm |
| Molar Volume | 100.8±7.0 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: | 1.3±0.1 g/cm3 |
| Boiling Point: | 216.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.4±3.0 kJ/mol |
| Flash Point: | 84.7±18.7 °C |
| Index of Refraction: | 1.654 |
| Molar Refractivity: | 36.9±0.5 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.52 |
| ACD/LogD (pH 5.5): | 1.26 |
| ACD/BCF (pH 5.5): | 5.18 |
| ACD/KOC (pH 5.5): | 107.96 |
| ACD/LogD (pH 7.4): | 1.33 |
| ACD/BCF (pH 7.4): | 6.07 |
| ACD/KOC (pH 7.4): | 126.41 |
| Polar Surface Area: | 63 Å2 |
| Polarizability: | 14.6±0.5 10-24cm3 |
| Surface Tension: | 48.0±7.0 dyne/cm |
| Molar Volume: | 100.8±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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 204.77 (Adapted Stein & Brown method) Melting Pt (deg C): 28.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.243 (Modified Grain method) Subcooled liquid VP: 0.261 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): 617 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2400.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.904E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -5.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6841 Biowin2 (Non-Linear Model) : 0.7534 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9048 (weeks ) Biowin4 (Primary Survey Model) : 3.6555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3557 Biowin6 (MITI Non-Linear Model): 0.3041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5165 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): 34.8 Pa (0.261 mm Hg) Log Koa (Koawin est ): 7.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E-008 Octanol/air (Koa) model: 8.38E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.11E-006 Mackay model : 6.9E-006 Octanol/air (Koa) model: 0.00067 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9310 E-12 cm3/molecule-sec Half-Life = 0.979 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.742 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 280.7 Log Koc: 2.448 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 = 1.248 (BCF = 17.7) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.43E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2782 hours (115.9 days) Half-Life from Model Lake : 3.045E+004 hours (1269 days) Removal In Wastewater Treatment: Total removal: 3.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 1.29 23.5 1000 Water 24.5 360 1000 Soil 74.1 720 1000 Sediment 0.179 3.24e+003 0 Persistence Time: 516 hr
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