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- Double-bond stereo
(5Z)-3-(3-Hydroxyphenyl)-5-[4-(octyloxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one
CCCCCCCCOc1ccc(cc1)/C=C\2/C(=O)N(C(=S)S2)c3cccc(c3)O
InChI=1S/C24H27NO3S2/c1-2-3-4-5-6-7-15-28-21-13-11-18(12-14-21)16-22-23(27)25(24(29)30-22)19-9-8-10-20(26)17-19/h8-14,16-17,26H,2-7,15H2,1H3/b22-16-
CZARGXPMJOQSJW-JWGURIENSA-N
CSID:4868467, http://www.chemspider.com/Chemical-Structure.4868467.html (accessed 13:38, Jun 17, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.55 (Adapted Stein & Brown method) Melting Pt (deg C): 279.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-016 (Modified Grain method) Subcooled liquid VP: 3.56E-013 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): 0.04794 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68218 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.715E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -10.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1036 Biowin2 (Non-Linear Model) : 0.9882 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4657 (weeks-months) Biowin4 (Primary Survey Model) : 3.8019 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2027 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5254 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): 4.75E-011 Pa (3.56E-013 mm Hg) Log Koa (Koawin est ): 16.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.32E+004 Octanol/air (Koa) model: 1.26E+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 = 250.2520 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 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 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 : 1.107E+005 Log Koc: 5.044 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 = 2.421 (BCF = 263.8) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 4.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.59E+009 hours (1.079E+008 days) Half-Life from Model Lake : 2.826E+010 hours (1.177E+009 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 0.0175 0.951 1000 Water 4.06 900 1000 Soil 36.2 1.8e+003 1000 Sediment 59.8 8.1e+003 0 Persistence Time: 2.48e+003 hr
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