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Allyl 4-methyl-2-[(2-thienylcarbonyl)amino]-1,3-thiazole-5-carboxylate
Cc1c(sc(n1)NC(=O)c2cccs2)C(=O)OCC=C
InChI=1S/C13H12N2O3S2/c1-3-6-18-12(17)10-8(2)14-13(20-10)15-11(16)9-5-4-7-19-9/h3-5,7H,1,6H2,2H3,(H,14,15,16)
WZLLRYGOMWDSJZ-UHFFFAOYSA-N
CSID:2398740, http://www.chemspider.com/Chemical-Structure.2398740.html (accessed 02:50, May 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.68 (Adapted Stein & Brown method) Melting Pt (deg C): 202.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method) Subcooled liquid VP: 9.45E-008 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): 11.28 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.496E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -12.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0397 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5289 (weeks-months) Biowin4 (Primary Survey Model) : 3.7687 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3992 Biowin6 (MITI Non-Linear Model): 0.1345 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4126 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): 1.26E-005 Pa (9.45E-008 mm Hg) Log Koa (Koawin est ): 16.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.238 Octanol/air (Koa) model: 4.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.896 Mackay model : 0.95 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0179 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.376 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 281.3 Log Koc: 2.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec Kb Half-Life at pH 8: 74.060 days Kb Half-Life at pH 7: 2.028 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.994 (BCF = 98.58) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 4.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.331E+011 hours (9.714E+009 days) Half-Life from Model Lake : 2.543E+012 hours (1.06E+011 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 4.45e-007 5.22 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.841 8.1e+003 0 Persistence Time: 1.84e+003 hr
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