2,4,5-Trimethyl-1,3-thiazole
Cc1c(sc(n1)C)C
InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
BAMPVSWRQZNDQC-UHFFFAOYSA-N
CSID:55558, http://www.chemspider.com/Chemical-Structure.55558.html (accessed 06:13, Apr 19, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.96 (Adapted Stein & Brown method) Melting Pt (deg C): 19.80 (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): 530 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1052.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.873E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -3.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8510 Biowin2 (Non-Linear Model) : 0.9495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months) Biowin4 (Primary Survey Model) : 3.4586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4581 Biowin6 (MITI Non-Linear Model): 0.4440 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2792 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 ): 6.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-008 Octanol/air (Koa) model: 4.98E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.5E-006 Mackay model : 3.33E-006 Octanol/air (Koa) model: 3.98E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.8080 E-12 cm3/molecule-sec Half-Life = 5.916 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 70.991 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 : 389.1 Log Koc: 2.590 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 = 1.329 (BCF = 21.32) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 5.15E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 129.4 hours (5.391 days) Half-Life from Model Lake : 1506 hours (62.75 days) Removal In Wastewater Treatment: Total removal: 3.80 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.41 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.26 142 1000 Water 21.4 900 1000 Soil 76.1 1.8e+003 1000 Sediment 0.224 8.1e+003 0 Persistence Time: 992 hr
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