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- Double-bond stereo
(5E)-5-{[5-(2-Bromo-4-methylphenyl)-2-furyl]methylene}-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CCN1C(=O)/C(=C\c2ccc(o2)c3ccc(cc3Br)C)/SC1=S
InChI=1S/C17H14BrNO2S2/c1-3-19-16(20)15(23-17(19)22)9-11-5-7-14(21-11)12-6-4-10(2)8-13(12)18/h4-9H,3H2,1-2H3/b15-9+
LFZSBOVLKQGJGG-OQLLNIDSSA-N
CSID:4688179, http://www.chemspider.com/Chemical-Structure.4688179.html (accessed 04:31, Jul 6, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.27 (Adapted Stein & Brown method) Melting Pt (deg C): 241.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-012 (Modified Grain method) Subcooled liquid VP: 7.04E-010 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): 0.3121 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.038 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.474E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -8.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.693 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7076 Biowin2 (Non-Linear Model) : 0.2316 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0318 (months ) Biowin4 (Primary Survey Model) : 3.2420 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0707 Biowin6 (MITI Non-Linear Model): 0.0041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7078 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): 9.39E-008 Pa (7.04E-010 mm Hg) Log Koa (Koawin est ): 12.693 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.2734 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.255 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.701E+004 Log Koc: 4.432 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 = 2.853 (BCF = 712.1) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 2.02E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.857E+006 hours (2.44E+005 days) Half-Life from Model Lake : 6.389E+007 hours (2.662E+006 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.0447 2.11 1000 Water 10.8 1.44e+003 1000 Soil 75.4 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 1.99e+003 hr
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