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6-Butyl 8-ethyl 5-amino-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CCCCOC(=O)C1=C(N2C(=O)C(SC2=C(C1c3ccc(c(c3)OC)O)C(=O)OCC)C)N
InChI=1S/C23H28N2O7S/c1-5-7-10-32-22(28)17-16(13-8-9-14(26)15(11-13)30-4)18(23(29)31-6-2)21-25(19(17)24)20(27)12(3)33-21/h8-9,11-12,16,26H,5-7,10,24H2,1-4H3
NERSPNULDVOOTI-UHFFFAOYSA-N
CSID:4360904, http://www.chemspider.com/Chemical-Structure.4360904.html (accessed 04:45, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.72 (Adapted Stein & Brown method) Melting Pt (deg C): 262.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-015 (Modified Grain method) Subcooled liquid VP: 3.74E-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): 0.8324 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11650 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.073E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -17.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6438 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6185 (weeks-months) Biowin4 (Primary Survey Model) : 4.1842 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6279 Biowin6 (MITI Non-Linear Model): 0.1628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1877 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): 4.99E-010 Pa (3.74E-012 mm Hg) Log Koa (Koawin est ): 20.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.02E+003 Octanol/air (Koa) model: 1.04E+008 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 = 160.6144 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.799 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 2.405E+004 Log Koc: 4.381 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.896E-003 L/mol-sec Kb Half-Life at pH 8: 2.782 years Kb Half-Life at pH 7: 27.816 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.081 (BCF = 120.5) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.462E+015 hours (2.276E+014 days) Half-Life from Model Lake : 5.959E+016 hours (2.483E+015 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 7.41e-007 0.86 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 1.85e+003 hr
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