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- Double-bond stereo
(5Z)-3-Ethyl-5-(3-methoxy-4-{2-[2-(2-methylphenoxy)ethoxy]ethoxy}benzylidene)-2-thioxo-1,3-thiazolidin-4-one
CCN1C(=O)/C(=C/c2ccc(c(c2)OC)OCCOCCOc3ccccc3C)/SC1=S
InChI=1S/C24H27NO5S2/c1-4-25-23(26)22(32-24(25)31)16-18-9-10-20(21(15-18)27-3)30-14-12-28-11-13-29-19-8-6-5-7-17(19)2/h5-10,15-16H,4,11-14H2,1-3H3/b22-16-
ZJFNXNZLYXANTC-JWGURIENSA-N
CSID:17514954, http://www.chemspider.com/Chemical-Structure.17514954.html (accessed 00:04, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.86 (Adapted Stein & Brown method) Melting Pt (deg C): 279.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.96E-015 (Modified Grain method) Subcooled liquid VP: 5.2E-012 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): 0.7407 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2777 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.697E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -13.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.762 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8353 Biowin2 (Non-Linear Model) : 0.9462 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8405 (months ) Biowin4 (Primary Survey Model) : 3.5230 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3700 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5975 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): 6.93E-010 Pa (5.2E-012 mm Hg) Log Koa (Koawin est ): 16.762 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.33E+003 Octanol/air (Koa) model: 1.42E+004 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 = 123.9574 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 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 : 1.968E+004 Log Koc: 4.294 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 = 2.144 (BCF = 139.2) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 2.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.155E+011 hours (2.565E+010 days) Half-Life from Model Lake : 6.715E+012 hours (2.798E+011 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.00313 1.79 1000 Water 9.21 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.28 1.3e+004 0 Persistence Time: 2.74e+003 hr
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