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- Double-bond stereo
Methyl (2E)-5-(4-acetoxyphenyl)-2-(2-furylmethylene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CC1=C(C(n2c(=O)/c(=C\c3ccco3)/sc2=N1)c4ccc(cc4)OC(=O)C)C(=O)OC
InChI=1S/C22H18N2O6S/c1-12-18(21(27)28-3)19(14-6-8-15(9-7-14)30-13(2)25)24-20(26)17(31-22(24)23-12)11-16-5-4-10-29-16/h4-11,19H,1-3H3/b17-11+
UMYRZFUHCXVESU-GZTJUZNOSA-N
CSID:4688362, http://www.chemspider.com/Chemical-Structure.4688362.html (accessed 08:13, Jun 1, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.00 (Adapted Stein & Brown method) Melting Pt (deg C): 240.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-012 (Modified Grain method) Subcooled liquid VP: 8.05E-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): 2.792 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.749E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -16.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0973 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4564 (weeks-months) Biowin4 (Primary Survey Model) : 3.8785 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2770 Biowin6 (MITI Non-Linear Model): 0.0406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3353 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): 1.07E-007 Pa (8.05E-010 mm Hg) Log Koa (Koawin est ): 19.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28 Octanol/air (Koa) model: 5.56E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0389 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.247E+004 Log Koc: 4.860 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 = 1.825 (BCF = 66.78) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 2.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.951E+014 hours (2.48E+013 days) Half-Life from Model Lake : 6.492E+015 hours (2.705E+014 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 2.74e-008 1.29 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.519 8.1e+003 0 Persistence Time: 1.82e+003 hr
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