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Ethyl 5-(1,3-benzodioxol-5-yl)-3-oxo-7-phenyl-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOC(=O)C1=C(N=C2N(C1c3ccc4c(c3)OCO4)C(=O)CS2)c5ccccc5
InChI=1S/C22H18N2O5S/c1-2-27-21(26)18-19(13-6-4-3-5-7-13)23-22-24(17(25)11-30-22)20(18)14-8-9-15-16(10-14)29-12-28-15/h3-10,20H,2,11-12H2,1H3
ILRSGNMOHUZQJQ-UHFFFAOYSA-N
CSID:2153407, http://www.chemspider.com/Chemical-Structure.2153407.html (accessed 16:27, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.38 (Adapted Stein & Brown method) Melting Pt (deg C): 248.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-012 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 11.95 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.592 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.303E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -15.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3641 Biowin2 (Non-Linear Model) : 0.2177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3563 (weeks-months) Biowin4 (Primary Survey Model) : 3.6580 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0900 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8081 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): 4.05E-008 Pa (3.04E-010 mm Hg) Log Koa (Koawin est ): 17.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74 Octanol/air (Koa) model: 1.78E+005 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 = 319.5213 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.102 Min Ozone Reaction: OVERALL Ozone Rate Constant = 23.289999 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.181 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 : 2037 Log Koc: 3.309 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 = 1.346 (BCF = 22.18) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 1.54E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.814E+013 hours (3.256E+012 days) Half-Life from Model Lake : 8.525E+014 hours (3.552E+013 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 6.04e-007 0.478 1000 Water 14.7 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.163 8.1e+003 0 Persistence Time: 1.7e+003 hr
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