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- Double-bond stereo
(5E)-3-(3-Methoxyphenyl)-5-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methylene]-1,3-thiazolidine-2,4-dione
COc1cccc(c1)N2C(=O)/C(=C\c3cc4cc5c(cc4nc3O)OCO5)/SC2=O
InChI=1S/C21H14N2O6S/c1-27-14-4-2-3-13(8-14)23-20(25)18(30-21(23)26)7-12-5-11-6-16-17(29-10-28-16)9-15(11)22-19(12)24/h2-9H,10H2,1H3,(H,22,24)/b18-7+
KTXKITKAHYEPFV-CNHKJKLMSA-N
CSID:21359103, http://www.chemspider.com/Chemical-Structure.21359103.html (accessed 12:07, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.52 (Adapted Stein & Brown method) Melting Pt (deg C): 298.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-017 (Modified Grain method) Subcooled liquid VP: 2.2E-014 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): 3.263 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027856 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.91E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.304E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -16.697 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0580 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1477 (months ) Biowin4 (Primary Survey Model) : 3.5093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1892 Biowin6 (MITI Non-Linear Model): 0.0165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5097 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): 2.93E-012 Pa (2.2E-014 mm Hg) Log Koa (Koawin est ): 20.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+006 Octanol/air (Koa) model: 2.55E+007 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 = 370.5092 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.785 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 2.815E+004 Log Koc: 4.449 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.854 (BCF = 71.49) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 4.91E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.451E+015 hours (1.021E+014 days) Half-Life from Model Lake : 2.674E+016 hours (1.114E+015 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.000216 0.658 1000 Water 9.64 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.528 1.3e+004 0 Persistence Time: 2.76e+003 hr
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