5-(4-Chloro-5-phenyl-3-thienyl)-1,2,5-thiadiazolidin-3-one 1,1-dioxide
c1ccc(cc1)c2c(c(cs2)N3CC(=O)NS3(=O)=O)Cl
InChI=1S/C12H9ClN2O3S2/c13-11-9(15-6-10(16)14-20(15,17)18)7-19-12(11)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,16)
LCPRWBWCEGWNKF-UHFFFAOYSA-N
CSID:17218358, http://www.chemspider.com/Chemical-Structure.17218358.html (accessed 16:41, Dec 1, 2023)
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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.71 (Adapted Stein & Brown method) Melting Pt (deg C): 230.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-011 (Modified Grain method) Subcooled liquid VP: 2.84E-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): 51.39 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.465E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -8.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5367 Biowin2 (Non-Linear Model) : 0.1328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2880 (weeks-months) Biowin4 (Primary Survey Model) : 3.2129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1908 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0406 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): 3.79E-007 Pa (2.84E-009 mm Hg) Log Koa (Koawin est ): 10.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92 Octanol/air (Koa) model: 0.00973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.438 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8233 E-12 cm3/molecule-sec Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1138 Log Koc: 3.056 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 = 1.291 (BCF = 19.55) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 2.4E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.423E+006 hours (1.843E+005 days) Half-Life from Model Lake : 4.826E+007 hours (2.011E+006 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.208 10.3 1000 Water 18.4 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.178 8.1e+003 0 Persistence Time: 1.25e+003 hr
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