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- Double-bond stereo
Ethyl (2Z)-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-2-(3-pyridinylmethylene)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CCOc1ccc(cc1OCC)C2C(=C(N=c3n2c(=O)/c(=C/c4cccnc4)/s3)C)C(=O)OCC
InChI=1S/C26H27N3O5S/c1-5-32-19-11-10-18(14-20(19)33-6-2)23-22(25(31)34-7-3)16(4)28-26-29(23)24(30)21(35-26)13-17-9-8-12-27-15-17/h8-15,23H,5-7H2,1-4H3/b21-13-
KRNIMSFTYVIIHW-BKUYFWCQSA-N
CSID:4661871, http://www.chemspider.com/Chemical-Structure.4661871.html (accessed 12:42, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.10 (Adapted Stein & Brown method) Melting Pt (deg C): 275.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-014 (Modified Grain method) Subcooled liquid VP: 8.86E-012 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): 0.1876 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.262E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -19.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0061 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8640 (months ) Biowin4 (Primary Survey Model) : 3.7055 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2749 Biowin6 (MITI Non-Linear Model): 0.0239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4884 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): 1.18E-009 Pa (8.86E-012 mm Hg) Log Koa (Koawin est ): 23.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+003 Octanol/air (Koa) model: 5.68E+010 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 = 127.7919 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.004 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec Half-Life = 0.121 Days (at 7E11 mol/cm3) Half-Life = 2.897 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 : 9.9E+005 Log Koc: 5.996 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 = 2.566 (BCF = 368.5) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.84E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.069E+017 hours (2.946E+016 days) Half-Life from Model Lake : 7.712E+018 hours (3.213E+017 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 1.65e-009 1.19 1000 Water 8.16 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.99e+003 hr
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