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- Double-bond stereo
2-[(5Z)-5-Benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
c1ccc(cc1)/C=C\2/C(=O)N(C(=O)S2)CC(=O)NCCN3C(=O)CSC3=O
InChI=1S/C17H15N3O5S2/c21-13(18-6-7-19-14(22)10-26-16(19)24)9-20-15(23)12(27-17(20)25)8-11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2,(H,18,21)/b12-8-
UZZSOUHFKWHRDA-WQLSENKSSA-N
CSID:18477487, http://www.chemspider.com/Chemical-Structure.18477487.html (accessed 12:55, May 21, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 781.27 (Adapted Stein & Brown method) Melting Pt (deg C): 343.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-019 (Modified Grain method) Subcooled liquid VP: 1.06E-015 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): 710.5 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4773.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.15E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.855E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -19.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8928 Biowin2 (Non-Linear Model) : 0.8509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2710 (weeks-months) Biowin4 (Primary Survey Model) : 3.4731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1522 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1063 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): 1.41E-013 Pa (1.06E-015 mm Hg) Log Koa (Koawin est ): 20.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+007 Octanol/air (Koa) model: 3.29E+007 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 = 75.6786 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.696 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 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 : 2921 Log Koc: 3.466 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: 0.70 (estimated) Volatilization from Water: Henry LC: 9.15E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+018 hours (5.368E+016 days) Half-Life from Model Lake : 1.406E+019 hours (5.857E+017 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.13e-005 2.69 1000 Water 43.3 900 1000 Soil 56.6 1.8e+003 1000 Sediment 0.0872 8.1e+003 0 Persistence Time: 1.02e+003 hr
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