Try beta.chemspider
- Double-bond stereo
(5Z)-3-(3,4-Dichlorobenzyl)-5-(3,4,5-trihydroxybenzylidene)-1,3-thiazolidine-2,4-dione
c1cc(c(cc1CN2C(=O)/C(=C/c3cc(c(c(c3)O)O)O)/SC2=O)Cl)Cl
InChI=1S/C17H11Cl2NO5S/c18-10-2-1-8(3-11(10)19)7-20-16(24)14(26-17(20)25)6-9-4-12(21)15(23)13(22)5-9/h1-6,21-23H,7H2/b14-6-
LOGYYEXKVXHOIW-NSIKDUERSA-N
CSID:16151089, http://www.chemspider.com/Chemical-Structure.16151089.html (accessed 05:10, Apr 27, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.79 (Adapted Stein & Brown method) Melting Pt (deg C): 285.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-017 (Modified Grain method) Subcooled liquid VP: 1.12E-014 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): 4.264 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.819E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -18.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5339 Biowin2 (Non-Linear Model) : 0.0155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0441 (months ) Biowin4 (Primary Survey Model) : 3.0414 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3177 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2843 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): 1.49E-012 Pa (1.12E-014 mm Hg) Log Koa (Koawin est ): 22.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+006 Octanol/air (Koa) model: 4.49E+009 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 = 246.5644 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.521 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 : 1.515E+005 Log Koc: 5.180 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 = 2.330 (BCF = 213.7) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.14E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+017 hours (4.345E+015 days) Half-Life from Model Lake : 1.138E+018 hours (4.74E+016 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 8.85e-006 0.964 1000 Water 8.58 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.17 1.3e+004 0 Persistence Time: 2.91e+003 hr
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