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- Double-bond stereo
Methyl (2Z)-5-(4-acetoxy-3-methoxyphenyl)-7-methyl-2-[(3-methyl-2-thienyl)methylene]-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Cc1ccsc1/C=c\2/c(=O)n3c(=NC(=C(C3c4ccc(c(c4)OC)OC(=O)C)C(=O)OC)C)s2
InChI=1S/C24H22N2O6S2/c1-12-8-9-33-18(12)11-19-22(28)26-21(20(23(29)31-5)13(2)25-24(26)34-19)15-6-7-16(32-14(3)27)17(10-15)30-4/h6-11,21H,1-5H3/b19-11-
PUOCVTLCZMUMBR-ODLFYWEKSA-N
CSID:2209472, http://www.chemspider.com/Chemical-Structure.2209472.html (accessed 06:32, May 10, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.12 (Adapted Stein & Brown method) Melting Pt (deg C): 269.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-014 (Modified Grain method) Subcooled liquid VP: 2.06E-011 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): 0.1389 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54994 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.021E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -17.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2553 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1906 (months ) Biowin4 (Primary Survey Model) : 3.8004 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3188 Biowin6 (MITI Non-Linear Model): 0.0296 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4177 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): 2.75E-009 Pa (2.06E-011 mm Hg) Log Koa (Koawin est ): 21.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+003 Octanol/air (Koa) model: 1.87E+009 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 = 131.3936 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.977 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 : 8.706E+004 Log Koc: 4.940 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.501E-001 L/mol-sec Kb Half-Life at pH 8: 9.437 days Kb Half-Life at pH 7: 94.368 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.655 (BCF = 452.1) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 7.34E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.781E+016 hours (7.421E+014 days) Half-Life from Model Lake : 1.943E+017 hours (8.096E+015 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 2.67e-008 1.17 1000 Water 7.95 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 5.66 1.3e+004 0 Persistence Time: 3.03e+003 hr
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