Try beta.chemspider
- Double-bond stereo
[(5E)-5-(1-Benzofuran-2-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
c1ccc2c(c1)cc(o2)/C=C/3\C(=O)N(C(=S)S3)CC(=O)O
InChI=1S/C14H9NO4S2/c16-12(17)7-15-13(18)11(21-14(15)20)6-9-5-8-3-1-2-4-10(8)19-9/h1-6H,7H2,(H,16,17)/b11-6+
VWXHFYRNTSESLJ-IZZDOVSWSA-N
CSID:11092870, http://www.chemspider.com/Chemical-Structure.11092870.html (accessed 11:06, Apr 26, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.47 (Adapted Stein & Brown method) Melting Pt (deg C): 242.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-012 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 290.4 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.211E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -11.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8784 Biowin2 (Non-Linear Model) : 0.8592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8038 (weeks ) Biowin4 (Primary Survey Model) : 3.9780 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1666 Biowin6 (MITI Non-Linear Model): 0.0262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0697 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): 8.73E-008 Pa (6.55E-010 mm Hg) Log Koa (Koawin est ): 13.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.4 Octanol/air (Koa) model: 5.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.5749 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.500 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 150 Log Koc: 2.176 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 = 0.500 (BCF = 3.162) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 6.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+010 hours (6.666E+008 days) Half-Life from Model Lake : 1.745E+011 hours (7.272E+009 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00284 2.44 1000 Water 25.7 360 1000 Soil 74.3 720 1000 Sediment 0.0729 3.24e+003 0 Persistence Time: 678 hr
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