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- Double-bond stereo
(5E)-3-Allyl-5-(2-hydroxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
C=CCN1C(=O)/C(=C\c2ccccc2O)/SC1=S
InChI=1S/C13H11NO2S2/c1-2-7-14-12(16)11(18-13(14)17)8-9-5-3-4-6-10(9)15/h2-6,8,15H,1,7H2/b11-8+
KDXMRGRMHDOBTR-DHZHZOJOSA-N
CSID:4679897, http://www.chemspider.com/Chemical-Structure.4679897.html (accessed 02:02, Apr 29, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.46 (Adapted Stein & Brown method) Melting Pt (deg C): 206.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.33E-011 (Modified Grain method) Subcooled liquid VP: 7.86E-009 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): 1454 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36240 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.342E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -10.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9415 Biowin2 (Non-Linear Model) : 0.9352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5884 (weeks-months) Biowin4 (Primary Survey Model) : 3.6927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1849 Biowin6 (MITI Non-Linear Model): 0.0438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3009 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): 1.05E-006 Pa (7.86E-009 mm Hg) Log Koa (Koawin est ): 12.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.86 Octanol/air (Koa) model: 0.807 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.7173 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.181 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec Half-Life = 0.347 Days (at 7E11 mol/cm3) Half-Life = 8.335 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1502 Log Koc: 3.177 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 = 0.776 (BCF = 5.974) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 6.18E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.578E+009 hours (6.574E+007 days) Half-Life from Model Lake : 1.721E+010 hours (7.172E+008 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000936 1.84 1000 Water 24.6 900 1000 Soil 75.3 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.37e+003 hr
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