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Ethyl 5-(4-methoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N=C2N(C1c3ccc(cc3)OC)C(=O)CS2)c4ccccc4
InChI=1S/C22H20N2O4S/c1-3-28-21(26)18-19(14-7-5-4-6-8-14)23-22-24(17(25)13-29-22)20(18)15-9-11-16(27-2)12-10-15/h4-12,20H,3,13H2,1-2H3
YUPMIBDYSBYXIO-UHFFFAOYSA-N
CSID:2153793, http://www.chemspider.com/Chemical-Structure.2153793.html (accessed 15:05, Apr 25, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.04 (Adapted Stein & Brown method) Melting Pt (deg C): 239.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-012 (Modified Grain method) Subcooled liquid VP: 9.04E-010 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): 0.9235 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.514E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -15.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1974 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3464 (weeks-months) Biowin4 (Primary Survey Model) : 3.7748 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2967 Biowin6 (MITI Non-Linear Model): 0.0715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2427 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): 1.21E-007 Pa (9.04E-010 mm Hg) Log Koa (Koawin est ): 19.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.9 Octanol/air (Koa) model: 1.41E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.4527 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.772 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.341E+005 Log Koc: 5.127 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 = 2.427 (BCF = 267.2) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 4.88E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.425E+014 hours (1.01E+013 days) Half-Life from Model Lake : 2.645E+015 hours (1.102E+014 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 5.51e-008 1.28 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.9e+003 hr
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