5-Ethyl-4-methyl-1,3-thiazole
CCc1c(ncs1)C
InChI=1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
XPQULTFBJPGINB-UHFFFAOYSA-N
CSID:36889, http://www.chemspider.com/Chemical-Structure.36889.html (accessed 00:33, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.97 (Adapted Stein & Brown method) Melting Pt (deg C): 23.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.593 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 591.9 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1024.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.677E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -3.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7963 Biowin2 (Non-Linear Model) : 0.9135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7684 (weeks ) Biowin4 (Primary Survey Model) : 3.5272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3281 Biowin6 (MITI Non-Linear Model): 0.3048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1675 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): 72 Pa (0.54 mm Hg) Log Koa (Koawin est ): 6.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-008 Octanol/air (Koa) model: 3.69E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.5E-006 Mackay model : 3.33E-006 Octanol/air (Koa) model: 2.95E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3282 E-12 cm3/molecule-sec Half-Life = 3.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.565 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.42E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 464.2 Log Koc: 2.667 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 = 1.286 (BCF = 19.3) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 6.19E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 107.8 hours (4.493 days) Half-Life from Model Lake : 1271 hours (52.95 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.23 percent Total to Air: 0.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.74 77.1 1000 Water 26 360 1000 Soil 70 720 1000 Sediment 0.207 3.24e+003 0 Persistence Time: 466 hr
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