thiazolidine-2,4-dione C3H3NO2S structure – Flashcards
Flashcard maker : Brad Bledsoe
Contents
| Molecular Formula | C3H3NO2S |
| Average mass | 117.126 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 305.7±11.0 °C at 760 mmHg |
| Flash Point | 138.7±19.3 °C |
| Molar Refractivity | 25.6±0.3 cm3 |
| Polarizability | 10.2±0.5 10-24cm3 |
| Surface Tension | 56.2±3.0 dyne/cm |
| Molar Volume | 77.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.5±0.1 g/cm3 |
| Boiling Point: | 305.7±11.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.6±3.0 kJ/mol |
| Flash Point: | 138.7±19.3 °C |
| Index of Refraction: | 1.577 |
| Molar Refractivity: | 25.6±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.54 |
| ACD/LogD (pH 5.5): | -0.36 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 14.59 |
| ACD/LogD (pH 7.4): | -1.23 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.94 |
| Polar Surface Area: | 71 Å2 |
| Polarizability: | 10.2±0.5 10-24cm3 |
| Surface Tension: | 56.2±3.0 dyne/cm |
| Molar Volume: | 77.2±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) = -0.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.06 (Adapted Stein & Brown method) Melting Pt (deg C): 159.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-006 (Modified Grain method) MP (exp database): 128 deg C Subcooled liquid VP: 1.81E-005 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): 1.834e+005 log Kow used: -0.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6973e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.420E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.29 (KowWin est) Log Kaw used: -4.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6918 Biowin2 (Non-Linear Model) : 0.7934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9403 (weeks ) Biowin4 (Primary Survey Model) : 3.6788 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3834 Biowin6 (MITI Non-Linear Model): 0.3500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7161 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): 0.00241 Pa (1.81E-005 mm Hg) Log Koa (Koawin est ): 3.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: 2.33E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.043 Mackay model : 0.0905 Octanol/air (Koa) model: 1.87E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7381 E-12 cm3/molecule-sec Half-Life = 0.779 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.432 Log Koc: 0.536 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: -0.29 (estimated) Volatilization from Water: Henry LC: 1.32E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 481.1 hours (20.05 days) Half-Life from Model Lake : 5339 hours (222.5 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.07 18.7 1000 Water 46.9 360 1000 Soil 50.9 720 1000 Sediment 0.0862 3.24e+003 0 Persistence Time: 352 hr
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