Oltipraz C8H6N2S3 structure – Flashcards
Flashcard maker : Alden Wolfe
Contents
| Molecular Formula | C8H6N2S3 |
| Average mass | 226.342 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 408.1±55.0 °C at 760 mmHg |
| Flash Point | 200.6±31.5 °C |
| Molar Refractivity | 61.4±0.4 cm3 |
| Polarizability | 24.4±0.5 10-24cm3 |
| Surface Tension | 88.0±5.0 dyne/cm |
| Molar Volume | 149.3±5.0 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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 408.1±55.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 63.4±3.0 kJ/mol |
| Flash Point: | 200.6±31.5 °C |
| Index of Refraction: | 1.760 |
| Molar Refractivity: | 61.4±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.92 |
| ACD/LogD (pH 5.5): | 2.41 |
| ACD/BCF (pH 5.5): | 39.65 |
| ACD/KOC (pH 5.5): | 484.88 |
| ACD/LogD (pH 7.4): | 2.41 |
| ACD/BCF (pH 7.4): | 39.65 |
| ACD/KOC (pH 7.4): | 484.88 |
| Polar Surface Area: | 108 Å2 |
| Polarizability: | 24.4±0.5 10-24cm3 |
| Surface Tension: | 88.0±5.0 dyne/cm |
| Molar Volume: | 149.3±5.0 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.99 (Adapted Stein & Brown method) Melting Pt (deg C): 160.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-007 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 1116 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6431.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.777E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -5.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6398 Biowin2 (Non-Linear Model) : 0.4489 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6990 (weeks-months) Biowin4 (Primary Survey Model) : 3.5212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0639 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4702 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): 0.00217 Pa (1.63E-005 mm Hg) Log Koa (Koawin est ): 7.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00138 Octanol/air (Koa) model: 6.98E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0475 Mackay model : 0.0994 Octanol/air (Koa) model: 0.000558 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 335.3522 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.964 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.72 Log Koc: 1.902 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 = 0.612 (BCF = 4.096) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 4.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.044E+004 hours (851.6 days) Half-Life from Model Lake : 2.231E+005 hours (9295 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0352 0.555 1000 Water 36.5 900 1000 Soil 63.4 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 750 hr
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