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Ethyl 3-(2-ethoxy-2-oxoethyl)-9-(4-methoxyphenyl)-7-methyl-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d][1,2,3]triazine-8-carboxylate
CCOC(=O)Cn1c(=O)c2c(c3c(c(c(nc3s2)C)C(=O)OCC)c4ccc(cc4)OC)nn1
InChI=1S/C23H22N4O6S/c1-5-32-15(28)11-27-22(29)20-19(25-26-27)18-17(13-7-9-14(31-4)10-8-13)16(23(30)33-6-2)12(3)24-21(18)34-20/h7-10H,5-6,11H2,1-4H3
YBUXZKXRUDJMTR-UHFFFAOYSA-N
CSID:2872469, http://www.chemspider.com/Chemical-Structure.2872469.html (accessed 15:26, Jun 14, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.97 (Adapted Stein & Brown method) Melting Pt (deg C): 281.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-015 (Modified Grain method) Subcooled liquid VP: 4.05E-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): 0.2061 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.805E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -17.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0528 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2803 (weeks-months) Biowin4 (Primary Survey Model) : 3.6181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3832 Biowin6 (MITI Non-Linear Model): 0.0450 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4436 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): 5.4E-010 Pa (4.05E-012 mm Hg) Log Koa (Koawin est ): 21.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.56E+003 Octanol/air (Koa) model: 8.53E+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 = 36.5117 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.515 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5299 Log Koc: 3.724 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.119E-001 L/mol-sec Kb Half-Life at pH 8: 13.111 days Kb Half-Life at pH 7: 131.105 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.593 (BCF = 392.1) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.598E+015 hours (3.999E+014 days) Half-Life from Model Lake : 1.047E+017 hours (4.363E+015 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 4.2e-007 7.03 1000 Water 10.5 900 1000 Soil 84.8 1.8e+003 1000 Sediment 4.75 8.1e+003 0 Persistence Time: 1.93e+003 hr
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