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- Double-bond stereo
2-[(5Z)-5-(4-Ethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)-N-(2-methyl-2-propanyl)acetamide
CCOc1ccc(cc1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)N(CCO)C(C)(C)C
InChI=1S/C20H26N2O4S2/c1-5-26-15-8-6-14(7-9-15)12-16-18(25)21(19(27)28-16)13-17(24)22(10-11-23)20(2,3)4/h6-9,12,23H,5,10-11,13H2,1-4H3/b16-12-
MYIGLIQBVWGFLY-VBKFSLOCSA-N
CSID:1147140, http://www.chemspider.com/Chemical-Structure.1147140.html (accessed 11:20, Jul 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.35 (Adapted Stein & Brown method) Melting Pt (deg C): 275.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-017 (Modified Grain method) Subcooled liquid VP: 1.2E-014 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): 53.41 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.176E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -13.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0734 Biowin2 (Non-Linear Model) : 0.9826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0467 (months ) Biowin4 (Primary Survey Model) : 3.7021 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3706 Biowin6 (MITI Non-Linear Model): 0.0536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9927 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): 1.6E-012 Pa (1.2E-014 mm Hg) Log Koa (Koawin est ): 15.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+006 Octanol/air (Koa) model: 499 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 = 100.7505 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.274 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 : 232.8 Log Koc: 2.367 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 = 0.109 (BCF = 1.285) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 9.35E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+012 hours (5.363E+010 days) Half-Life from Model Lake : 1.404E+013 hours (5.851E+011 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.0768 2.13 1000 Water 31 1.44e+003 1000 Soil 68.8 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 1.13e+003 hr
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