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- Double-bond stereo
2-[(5Z)-5-{[5-(4-Morpholinyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]ethanesulfonic acid
c1cc(oc1/C=C\2/C(=O)N(C(=S)S2)CCS(=O)(=O)O)N3CCOCC3
InChI=1S/C14H16N2O6S3/c17-13-11(24-14(23)16(13)5-8-25(18,19)20)9-10-1-2-12(22-10)15-3-6-21-7-4-15/h1-2,9H,3-8H2,(H,18,19,20)/b11-9-
FMQGYUKPQZHMMA-LUAWRHEFSA-N
CSID:1498418, http://www.chemspider.com/Chemical-Structure.1498418.html (accessed 06:30, Jun 6, 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) = -2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.16 (Adapted Stein & Brown method) Melting Pt (deg C): 277.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-017 (Modified Grain method) Subcooled liquid VP: 8.43E-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): 73.4 log Kow used: -2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.933E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.01 (KowWin est) Log Kaw used: -17.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3209 Biowin2 (Non-Linear Model) : 0.7572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1802 (months ) Biowin4 (Primary Survey Model) : 3.3490 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2475 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7564 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): 1.12E-012 Pa (8.43E-015 mm Hg) Log Koa (Koawin est ): 15.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+006 Octanol/air (Koa) model: 524 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 = 327.9330 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.484 Min 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 : 10 Log Koc: 1.000 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: -2.01 (estimated) Volatilization from Water: Henry LC: 1.12E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+016 hours (4.381E+014 days) Half-Life from Model Lake : 1.147E+017 hours (4.779E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000271 0.739 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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