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4-Methyl-3-{[2-(phenylsulfanyl)-4-pentenoyl]oxy}-1,3-thiazole-2(3H)-thione
Cc1csc(=S)n1OC(=O)C(CC=C)Sc2ccccc2
InChI=1S/C15H15NO2S3/c1-3-7-13(21-12-8-5-4-6-9-12)14(17)18-16-11(2)10-20-15(16)19/h3-6,8-10,13H,1,7H2,2H3
MHRSBFSXYUCBQO-UHFFFAOYSA-N
CSID:9984546, http://www.chemspider.com/Chemical-Structure.9984546.html (accessed 00:21, Jul 6, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.27 (Adapted Stein & Brown method) Melting Pt (deg C): 194.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-009 (Modified Grain method) Subcooled liquid VP: 1.63E-007 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): 14.52 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 409.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.165E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -5.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7150 Biowin2 (Non-Linear Model) : 0.5039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4754 (weeks-months) Biowin4 (Primary Survey Model) : 3.3657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2268 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0636 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): 2.17E-005 Pa (1.63E-007 mm Hg) Log Koa (Koawin est ): 8.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.138 Octanol/air (Koa) model: 0.000113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.833 Mackay model : 0.917 Octanol/air (Koa) model: 0.00894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 165.7654 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.774 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs Fraction sorbed to airborne particulates (phi): 0.875 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3771 Log Koc: 3.576 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.380E-001 L/mol-sec Kb Half-Life at pH 8: 33.704 days Kb Half-Life at pH 7: 337.041 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.739 (BCF = 54.86) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 7.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.367E+004 hours (569.5 days) Half-Life from Model Lake : 1.493E+005 hours (6219 days) Removal In Wastewater Treatment: Total removal: 7.43 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.0573 1.37 1000 Water 18.4 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.616 8.1e+003 0 Persistence Time: 1.07e+003 hr
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