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- Double-bond stereo
(5E)-5-[2-(Allyloxy)-5-chlorobenzylidene]-2-thioxo-1,3-thiazolidin-4-one
C=CCOc1ccc(cc1/C=C/2\C(=O)NC(=S)S2)Cl
InChI=1S/C13H10ClNO2S2/c1-2-5-17-10-4-3-9(14)6-8(10)7-11-12(16)15-13(18)19-11/h2-4,6-7H,1,5H2,(H,15,16,18)/b11-7+
YHWRPTNDJULNKW-YRNVUSSQSA-N
CSID:1699660, http://www.chemspider.com/Chemical-Structure.1699660.html (accessed 03:43, Apr 24, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.02 (Adapted Stein & Brown method) Melting Pt (deg C): 220.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.87E-011 (Modified Grain method) Subcooled liquid VP: 1.08E-008 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): 34.15 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 426.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ethers Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -8.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7587 Biowin2 (Non-Linear Model) : 0.8183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1912 (months ) Biowin4 (Primary Survey Model) : 3.5151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2114 Biowin6 (MITI Non-Linear Model): 0.0271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5104 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): 1.44E-006 Pa (1.08E-008 mm Hg) Log Koa (Koawin est ): 11.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08 Octanol/air (Koa) model: 0.041 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.766 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.5152 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.700 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 Hrs Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 804.9 Log Koc: 2.906 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 = 1.542 (BCF = 34.83) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.19E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.688E+006 hours (3.62E+005 days) Half-Life from Model Lake : 9.478E+007 hours (3.949E+006 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.0344 2.41 1000 Water 13.7 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 0.279 1.3e+004 0 Persistence Time: 1.95e+003 hr
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