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2-Methoxyethyl 2,7-dimethyl-5-[4-(methylsulfanyl)phenyl]-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OCCOC)c3ccc(cc3)SC
InChI=1S/C19H22N2O4S2/c1-11-15(18(23)25-10-9-24-3)16(13-5-7-14(26-4)8-6-13)21-17(22)12(2)27-19(21)20-11/h5-8,12,16H,9-10H2,1-4H3
SBKARQONJQJSBQ-UHFFFAOYSA-N
CSID:3419200, http://www.chemspider.com/Chemical-Structure.3419200.html (accessed 07:31, Jul 8, 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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.59 (Adapted Stein & Brown method) Melting Pt (deg C): 230.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-011 (Modified Grain method) Subcooled liquid VP: 2.86E-009 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): 7.41 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.270E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -16.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5910 Biowin2 (Non-Linear Model) : 0.6405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3781 (weeks-months) Biowin4 (Primary Survey Model) : 3.6859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1106 Biowin6 (MITI Non-Linear Model): 0.0117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3927 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): 3.81E-007 Pa (2.86E-009 mm Hg) Log Koa (Koawin est ): 19.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87 Octanol/air (Koa) model: 4.8E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5473 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7734 Log Koc: 3.888 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.622 (BCF = 41.93) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 1.31E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.011E+014 hours (3.755E+013 days) Half-Life from Model Lake : 9.83E+015 hours (4.096E+014 days) Removal In Wastewater Treatment: Total removal: 5.86 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.74 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 4.75e-009 1.81 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.304 8.1e+003 0 Persistence Time: 1.78e+003 hr
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