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Ethyl 3-(4-methylphenyl)-4-(methylsulfanyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CCOC(=O)c1c(n(c(=S)s1)c2ccc(cc2)C)SC
InChI=1S/C14H15NO2S3/c1-4-17-13(16)11-12(19-3)15(14(18)20-11)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
BSUNJQOXPNXWJQ-UHFFFAOYSA-N
CSID:1229217, http://www.chemspider.com/Chemical-Structure.1229217.html (accessed 05:11, May 4, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.52 (Adapted Stein & Brown method) Melting Pt (deg C): 196.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-009 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 1.758 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 999.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.258E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -3.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9010 Biowin2 (Non-Linear Model) : 0.9829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4986 (weeks-months) Biowin4 (Primary Survey Model) : 3.7322 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1687 Biowin6 (MITI Non-Linear Model): 0.0602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1213 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): 2.85E-005 Pa (2.14E-007 mm Hg) Log Koa (Koawin est ): 7.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.105 Octanol/air (Koa) model: 6.55E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.792 Mackay model : 0.894 Octanol/air (Koa) model: 0.000523 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.5794 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.879 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 254.9 Log Koc: 2.406 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.631 (BCF = 427.4) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.96E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 55.73 hours (2.322 days) Half-Life from Model Lake : 759.2 hours (31.64 days) Removal In Wastewater Treatment: Total removal: 47.28 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.28 percent Total to Air: 0.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.182 5.55 1000 Water 13.5 900 1000 Soil 79.4 1.8e+003 1000 Sediment 6.88 8.1e+003 0 Persistence Time: 1.25e+003 hr
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