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- Double-bond stereo
(5Z)-5-(3-Ethoxy-4-hydroxybenzylidene)-3-(3-methoxypropyl)-2-thioxo-1,3-thiazolidin-4-one
CCOc1cc(ccc1O)/C=C\2/C(=O)N(C(=S)S2)CCCOC
InChI=1S/C16H19NO4S2/c1-3-21-13-9-11(5-6-12(13)18)10-14-15(19)17(16(22)23-14)7-4-8-20-2/h5-6,9-10,18H,3-4,7-8H2,1-2H3/b14-10-
VSVAKYQORBGFCH-UVTDQMKNSA-N
CSID:1431771, http://www.chemspider.com/Chemical-Structure.1431771.html (accessed 04:57, Jul 8, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.24 (Adapted Stein & Brown method) Melting Pt (deg C): 234.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-013 (Modified Grain method) Subcooled liquid VP: 1.76E-010 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): 251.9 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33330 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.63E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.785E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -13.506 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6898 Biowin2 (Non-Linear Model) : 0.6007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3535 (weeks-months) Biowin4 (Primary Survey Model) : 3.6503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2775 Biowin6 (MITI Non-Linear Model): 0.0501 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1453 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): 2.35E-008 Pa (1.76E-010 mm Hg) Log Koa (Koawin est ): 15.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 128 Octanol/air (Koa) model: 313 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 = 97.1000 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.322 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 : 365 Log Koc: 2.562 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 = 0.535 (BCF = 3.429) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 7.63E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.443E+012 hours (6.011E+010 days) Half-Life from Model Lake : 1.574E+013 hours (6.557E+011 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 6.65e-005 2.2 1000 Water 30.9 900 1000 Soil 69 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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