2-Mercapto-5-methyl-1,3,4-thiadiazole C3H4N2S2 structure – Flashcards
Flashcard maker : Ethan Carter
Contents
| Molecular Formula | C3H4N2S2 |
| Average mass | 132.207 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 227.4±23.0 °C at 760 mmHg |
| Flash Point | 91.4±22.6 °C |
| Molar Refractivity | 33.8±0.3 cm3 |
| Polarizability | 13.4±0.5 10-24cm3 |
| Surface Tension | 62.4±3.0 dyne/cm |
| Molar Volume | 94.2±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 227.4±23.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.5±3.0 kJ/mol |
| Flash Point: | 91.4±22.6 °C |
| Index of Refraction: | 1.637 |
| Molar Refractivity: | 33.8±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.26 |
| ACD/LogD (pH 5.5): | 0.29 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 13.66 |
| ACD/LogD (pH 7.4): | -0.85 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 93 Å2 |
| Polarizability: | 13.4±0.5 10-24cm3 |
| Surface Tension: | 62.4±3.0 dyne/cm |
| Molar Volume: | 94.2±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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.21 (Adapted Stein & Brown method) Melting Pt (deg C): 114.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000347 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): 1.689e+004 log Kow used: 0.85 (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 : 2.86E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.737E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -2.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6846 Biowin2 (Non-Linear Model) : 0.7561 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9070 (weeks ) Biowin4 (Primary Survey Model) : 3.6570 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3193 Biowin6 (MITI Non-Linear Model): 0.2190 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 0.0463 Pa (0.000347 mm Hg) Log Koa (Koawin est ): 3.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E-005 Octanol/air (Koa) model: 1.49E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00234 Mackay model : 0.00516 Octanol/air (Koa) model: 1.19E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.8673 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.979 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00375 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.68 Log Koc: 1.271 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: 0.85 (estimated) Volatilization from Water: Henry LC: 2.86E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.71 hours (1.03 days) Half-Life from Model Lake : 366 hours (15.25 days) Removal In Wastewater Treatment: Total removal: 3.40 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 1.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.789 3.96 1000 Water 46.1 360 1000 Soil 53.1 720 1000 Sediment 0.0899 3.24e+003 0 Persistence Time: 301 hr
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