Try beta.chemspider
Ethyl 5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N=C2N(C1c3ccc(c(c3)OC)OC)C(=O)CS2)c4ccccc4
InChI=1S/C23H22N2O5S/c1-4-30-22(27)19-20(14-8-6-5-7-9-14)24-23-25(18(26)13-31-23)21(19)15-10-11-16(28-2)17(12-15)29-3/h5-12,21H,4,13H2,1-3H3
WPTHSSQZPKKFLL-UHFFFAOYSA-N
CSID:2154332, http://www.chemspider.com/Chemical-Structure.2154332.html (accessed 16:45, Jul 7, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 581.69 (Adapted Stein & Brown method) Melting Pt (deg C): 250.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.74E-013 (Modified Grain method) Subcooled liquid VP: 2.21E-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): 1.412 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.41431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.163E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -16.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3150 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2219 (months ) Biowin4 (Primary Survey Model) : 3.8086 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3948 Biowin6 (MITI Non-Linear Model): 0.0990 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0488 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): 2.95E-008 Pa (2.21E-010 mm Hg) Log Koa (Koawin est ): 20.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 102 Octanol/air (Koa) model: 8.87E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.5355 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.402 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.742E+004 Log Koc: 4.989 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 = 2.091 (BCF = 123.4) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 2.89E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.242E+015 hours (1.768E+014 days) Half-Life from Model Lake : 4.628E+016 hours (1.928E+015 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 9.4e-009 1.17 1000 Water 8.98 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.07 1.3e+004 0 Persistence Time: 2.85e+003 hr
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