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- Double-bond stereo
5-[(2Z)-2-Chloro-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one
[O-][N+](=O)C1C=CC(/C=C(\Cl)/C=C2SC(=S)NC2=O)=CC=1
InChI=1S/C12H7ClN2O3S2/c13-8(6-10-11(16)14-12(19)20-10)5-7-1-3-9(4-2-7)15(17)18/h1-6H,(H,14,16,19)/b8-5-,10-6?
BDSAFOVDXBFDHY-FKRUVWEFSA-N
CSID:5180479, http://www.chemspider.com/Chemical-Structure.5180479.html (accessed 00:28, Jul 7, 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) = 2.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.02 (Adapted Stein & Brown method) Melting Pt (deg C): 235.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-012 (Modified Grain method) Subcooled liquid VP: 1.64E-009 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): 29.97 log Kow used: 2.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1040.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Halides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.278E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.42 (KowWin est) Log Kaw used: -9.520 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3857 Biowin2 (Non-Linear Model) : 0.0355 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0801 (months ) Biowin4 (Primary Survey Model) : 3.3727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2746 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4893 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): 2.19E-007 Pa (1.64E-009 mm Hg) Log Koa (Koawin est ): 11.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.7 Octanol/air (Koa) model: 0.214 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.945 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.5391 E-12 cm3/molecule-sec Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.836 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.389960 E-17 cm3/molecule-sec Half-Life = 0.824 Days (at 7E11 mol/cm3) Half-Life = 19.788 Hrs 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 : 1277 Log Koc: 3.106 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 = 1.162 (BCF = 14.51) log Kow used: 2.42 (estimated) Volatilization from Water: Henry LC: 7.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.432E+008 hours (5.967E+006 days) Half-Life from Model Lake : 1.562E+009 hours (6.51E+007 days) Removal In Wastewater Treatment: Total removal: 2.89 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.79 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 0.0298 6.5 1000 Water 16.5 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2.08e+003 hr
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