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Ethyl 2-(butylamino)-4-methyl-1,3-thiazole-5-carboxylate
O=C(OCC)c1sc(nc1C)NCCCC
InChI=1S/C11H18N2O2S/c1-4-6-7-12-11-13-8(3)9(16-11)10(14)15-5-2/h4-7H2,1-3H3,(H,12,13)
DTTJRKCVQMPVFF-UHFFFAOYSA-N
CSID:5511810, http://www.chemspider.com/Chemical-Structure.5511810.html (accessed 13:16, Jun 10, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.13 (Adapted Stein & Brown method) Melting Pt (deg C): 122.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method) Subcooled liquid VP: 0.000252 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): 17.34 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1347.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.965E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -8.571 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7357 Biowin2 (Non-Linear Model) : 0.9846 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8924 (weeks ) Biowin4 (Primary Survey Model) : 3.8192 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4172 Biowin6 (MITI Non-Linear Model): 0.2339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0146 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): 0.0336 Pa (0.000252 mm Hg) Log Koa (Koawin est ): 12.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-005 Octanol/air (Koa) model: 0.48 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00321 Mackay model : 0.00709 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6109 E-12 cm3/molecule-sec Half-Life = 0.644 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.727 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00515 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 316 Log Koc: 2.500 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.165 (BCF = 146.1) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 6.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.387E+007 hours (5.78E+005 days) Half-Life from Model Lake : 1.513E+008 hours (6.306E+006 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 0.00114 15.5 1000 Water 15.9 360 1000 Soil 82.9 720 1000 Sediment 1.12 3.24e+003 0 Persistence Time: 789 hr
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