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5-[(8-Methoxy-4-oxo-4H-chromen-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
COc1cccc2c1occ(c2=O)C=C3C(=O)NC(=S)S3
InChI=1S/C14H9NO4S2/c1-18-9-4-2-3-8-11(16)7(6-19-12(8)9)5-10-13(17)15-14(20)21-10/h2-6H,1H3,(H,15,17,20)
CFTFPSRNLMLSHB-UHFFFAOYSA-N
CSID:4071165, http://www.chemspider.com/Chemical-Structure.4071165.html (accessed 19:05, May 16, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.18 (Adapted Stein & Brown method) Melting Pt (deg C): 242.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-012 (Modified Grain method) Subcooled liquid VP: 6.28E-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): 942.2 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5652.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.235E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -11.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.906 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0763 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3005 (weeks-months) Biowin4 (Primary Survey Model) : 3.7244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4343 Biowin6 (MITI Non-Linear Model): 0.1310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2806 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): 8.37E-008 Pa (6.28E-010 mm Hg) Log Koa (Koawin est ): 12.906 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 35.8 Octanol/air (Koa) model: 1.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8363 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.258 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.050000 E-17 cm3/molecule-sec Half-Life = 0.283 Days (at 7E11 mol/cm3) Half-Life = 6.791 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 35.21 Log Koc: 1.547 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 = -0.637 (BCF = 0.2305) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 4.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.33E+010 hours (9.709E+008 days) Half-Life from Model Lake : 2.542E+011 hours (1.059E+010 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.00128 2.71 1000 Water 38.5 900 1000 Soil 61.4 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.08e+003 hr
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