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- Double-bond stereo
2-Formylphenyl (2Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
c1ccc(c(c1)C=O)OC(=O)/C=C\2/C(=O)NC(=O)S2
InChI=1S/C12H7NO5S/c14-6-7-3-1-2-4-8(7)18-10(15)5-9-11(16)13-12(17)19-9/h1-6H,(H,13,16,17)/b9-5-
RAZOOIOBAROSFI-UITAMQMPSA-N
CSID:1126821, http://www.chemspider.com/Chemical-Structure.1126821.html (accessed 01:55, May 3, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.16 (Adapted Stein & Brown method) Melting Pt (deg C): 241.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.2E-012 (Modified Grain method) Subcooled liquid VP: 7.08E-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): 810.8 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.440E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -9.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0744 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7490 (weeks-months) Biowin4 (Primary Survey Model) : 3.8733 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6815 Biowin6 (MITI Non-Linear Model): 0.5549 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6753 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): 9.44E-008 Pa (7.08E-010 mm Hg) Log Koa (Koawin est ): 11.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.8 Octanol/air (Koa) model: 0.0647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.838 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1497 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.197 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 13.04 Log Koc: 1.115 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.741E-002 L/mol-sec Kb Half-Life at pH 8: 119.010 days Kb Half-Life at pH 7: 3.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.483 (BCF = 3.038) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 3.22E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.028E+008 hours (1.261E+007 days) Half-Life from Model Lake : 3.303E+009 hours (1.376E+008 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0579 6.14 1000 Water 33.2 900 1000 Soil 66.6 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.09e+003 hr
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