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4-{(5Z)-5-[4-(3-Methylbutoxy)benzylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}butanoate
S=C1S/C(C(=O)N1CCCC([O-])=O)=C\c2ccc(OCCC(C)C)cc2
InChI=1S/C19H23NO4S2/c1-13(2)9-11-24-15-7-5-14(6-8-15)12-16-18(23)20(19(25)26-16)10-3-4-17(21)22/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,21,22)/p-1/b16-12-
SCKOXFOKEKVKLR-VBKFSLOCSA-M
CSID:6582802, http://www.chemspider.com/Chemical-Structure.6582802.html (accessed 07:20, Jun 5, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.00 (Adapted Stein & Brown method) Melting Pt (deg C): 258.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-013 (Modified Grain method) Subcooled liquid VP: 7.83E-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): 2.066 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 90.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.464E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -12.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9750 Biowin2 (Non-Linear Model) : 0.9527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5818 (weeks-months) Biowin4 (Primary Survey Model) : 3.9481 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2807 Biowin6 (MITI Non-Linear Model): 0.0524 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0173 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): 1.04E-008 Pa (7.83E-011 mm Hg) Log Koa (Koawin est ): 16.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 287 Octanol/air (Koa) model: 3.17E+003 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 = 88.5864 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.449 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 : 585 Log Koc: 2.767 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: 3.76 (estimated) Volatilization from Water: Henry LC: 1.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.066E+011 hours (4.44E+009 days) Half-Life from Model Lake : 1.162E+012 hours (4.843E+010 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.00157 2.37 1000 Water 11.3 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.52 8.1e+003 0 Persistence Time: 1.84e+003 hr
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