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- Double-bond stereo
2-[(5Z)-5-(3-Hydroxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)acetamide
c1cc(cc(c1)O)/C=C\2/C(=O)N(C(=S)S2)CC(=O)Nc3ccc(cc3)S(=O)(=O)N
InChI=1S/C18H15N3O5S3/c19-29(25,26)14-6-4-12(5-7-14)20-16(23)10-21-17(24)15(28-18(21)27)9-11-2-1-3-13(22)8-11/h1-9,22H,10H2,(H,20,23)(H2,19,25,26)/b15-9-
XOMWPUFLWTYCJS-DHDCSXOGSA-N
CSID:11810994, http://www.chemspider.com/Chemical-Structure.11810994.html (accessed 08:31, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 770.08 (Adapted Stein & Brown method) Melting Pt (deg C): 338.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-020 (Modified Grain method) Subcooled liquid VP: 6.93E-017 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): 2518 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96950 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.78E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.416E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -17.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.818 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0697 Biowin2 (Non-Linear Model) : 0.9487 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1538 (months ) Biowin4 (Primary Survey Model) : 3.6497 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1863 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0299 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): 9.24E-015 Pa (6.93E-017 mm Hg) Log Koa (Koawin est ): 17.818 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+008 Octanol/air (Koa) model: 1.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1145 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.526 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2223 Log Koc: 3.347 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 = 0.500 (BCF = 3.162) log Kow used: 0.42 (estimated) Volatilization from Water: Henry LC: 9.78E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+016 hours (5.289E+014 days) Half-Life from Model Lake : 1.385E+017 hours (5.769E+015 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.032 2.48 1000 Water 49 1.44e+003 1000 Soil 50.9 2.88e+003 1000 Sediment 0.0977 1.3e+004 0 Persistence Time: 1.06e+003 hr
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