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- Double-bond stereo
(5Z)-5-Benzylidene-3-[6-(4-morpholinyl)-6-oxohexyl]-2-thioxo-1,3-thiazolidin-4-one
c1ccc(cc1)/C=C\2/C(=O)N(C(=S)S2)CCCCCC(=O)N3CCOCC3
InChI=1S/C20H24N2O3S2/c23-18(21-11-13-25-14-12-21)9-5-2-6-10-22-19(24)17(27-20(22)26)15-16-7-3-1-4-8-16/h1,3-4,7-8,15H,2,5-6,9-14H2/b17-15-
RADUMDSSNHQPIO-ICFOKQHNSA-N
CSID:1311457, http://www.chemspider.com/Chemical-Structure.1311457.html (accessed 16:31, May 2, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.64 (Adapted Stein & Brown method) Melting Pt (deg C): 265.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.01E-014 (Modified Grain method) Subcooled liquid VP: 3.45E-011 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): 81.41 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4342.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.237E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -11.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.149 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7560 Biowin2 (Non-Linear Model) : 0.7343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2101 (months ) Biowin4 (Primary Survey Model) : 3.6701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1366 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2395 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): 4.6E-009 Pa (3.45E-011 mm Hg) Log Koa (Koawin est ): 13.149 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 652 Octanol/air (Koa) model: 3.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.6478 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.091 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 : 1798 Log Koc: 3.255 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 = 0.695 (BCF = 4.955) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 1.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.051E+010 hours (4.381E+008 days) Half-Life from Model Lake : 1.147E+011 hours (4.779E+009 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.0272 1.87 1000 Water 29.6 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.41e+003 hr
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