- Double-bond stereo
(5E)-3-Ethyl-5-{[5-(2-methoxy-4-nitrophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione
CCN1C(=O)/C(=C\c2ccc(o2)c3ccc(cc3OC)[N+](=O)[O-])/SC1=O
InChI=1S/C17H14N2O6S/c1-3-18-16(20)15(26-17(18)21)9-11-5-7-13(25-11)12-6-4-10(19(22)23)8-14(12)24-2/h4-9H,3H2,1-2H3/b15-9+
QKOBDDBTOSKLLX-OQLLNIDSSA-N
CSID:1633205, http://www.chemspider.com/Chemical-Structure.1633205.html (accessed 07:13, Dec 8, 2023)
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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.76 (Adapted Stein & Brown method) Melting Pt (deg C): 259.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-013 (Modified Grain method) Subcooled liquid VP: 7.48E-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): 1.913 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.304E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -9.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3962 Biowin2 (Non-Linear Model) : 0.0712 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1442 (months ) Biowin4 (Primary Survey Model) : 3.2764 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2965 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1162 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): 9.97E-009 Pa (7.48E-011 mm Hg) Log Koa (Koawin est ): 13.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 301 Octanol/air (Koa) model: 3.33 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.2202 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.320 Hrs 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 : 1.005E+004 Log Koc: 4.002 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 = 1.980 (BCF = 95.45) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 5.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.082E+008 hours (8.677E+006 days) Half-Life from Model Lake : 2.272E+009 hours (9.465E+007 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0503 2.2 1000 Water 13.4 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 1.1 1.3e+004 0 Persistence Time: 1.76e+003 hr
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