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Ethyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CCOC(=O)C1=C(N=C2N(C1c3ccc(cc3)Cl)C(=O)CCS2)C
InChI=1S/C17H17ClN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)8-9-24-17)15(14)11-4-6-12(18)7-5-11/h4-7,15H,3,8-9H2,1-2H3
QJIGFVDLGKTKQN-UHFFFAOYSA-N
CSID:2148035, http://www.chemspider.com/Chemical-Structure.2148035.html (accessed 01:36, Jul 4, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.20 (Adapted Stein & Brown method) Melting Pt (deg C): 209.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-010 (Modified Grain method) Subcooled liquid VP: 4.08E-008 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): 2.357 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.682 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.165E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -12.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7758 Biowin2 (Non-Linear Model) : 0.9298 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2723 (weeks-months) Biowin4 (Primary Survey Model) : 3.5904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2161 Biowin6 (MITI Non-Linear Model): 0.0388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6840 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): 5.44E-006 Pa (4.08E-008 mm Hg) Log Koa (Koawin est ): 16.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.551 Octanol/air (Koa) model: 1.68E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.4762 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.796 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): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.412E+004 Log Koc: 4.382 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 = 2.302 (BCF = 200.5) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 2.84E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.938E+011 hours (1.641E+010 days) Half-Life from Model Lake : 4.296E+012 hours (1.79E+011 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 6.4e-007 1.83 1000 Water 11.1 900 1000 Soil 86.9 1.8e+003 1000 Sediment 2.07 8.1e+003 0 Persistence Time: 1.88e+003 hr
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