- Double-bond stereo
(5E)-3-{[(4-Bromo-2-methylphenyl)amino]methyl}-5-(4-methoxybenzylidene)-1,3-thiazolidine-2,4-dione
Cc1cc(ccc1NCN2C(=O)/C(=C\c3ccc(cc3)OC)/SC2=O)Br
InChI=1S/C19H17BrN2O3S/c1-12-9-14(20)5-8-16(12)21-11-22-18(23)17(26-19(22)24)10-13-3-6-15(25-2)7-4-13/h3-10,21H,11H2,1-2H3/b17-10+
RTWOBXIMRXPFIN-LICLKQGHSA-N
CSID:1398179, http://www.chemspider.com/Chemical-Structure.1398179.html (accessed 06:22, Mar 29, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.54 (Adapted Stein & Brown method) Melting Pt (deg C): 260.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-013 (Modified Grain method) Subcooled liquid VP: 6.33E-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): 0.4317 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.219E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -8.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3837 Biowin2 (Non-Linear Model) : 0.0198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8377 (months ) Biowin4 (Primary Survey Model) : 2.9693 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2177 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4306 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): 8.44E-009 Pa (6.33E-011 mm Hg) Log Koa (Koawin est ): 12.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 355 Octanol/air (Koa) model: 1.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.0990 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 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 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 : 5639 Log Koc: 3.751 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 = 2.585 (BCF = 384.3) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 1.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.139E+007 hours (4.746E+005 days) Half-Life from Model Lake : 1.243E+008 hours (5.177E+006 days) Removal In Wastewater Treatment: Total removal: 43.65 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.22 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 0.0455 1.92 1000 Water 12.2 1.44e+003 1000 Soil 80.8 2.88e+003 1000 Sediment 7 1.3e+004 0 Persistence Time: 1.82e+003 hr
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