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- Double-bond stereo
(5E)-5-(3,4-Dimethoxybenzylidene)-1,3-thiazolidine-2,4-dione
COc1ccc(cc1OC)/C=C/2\C(=O)NC(=O)S2
InChI=1S/C12H11NO4S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(14)13-12(15)18-10/h3-6H,1-2H3,(H,13,14,15)/b10-6+
ARJGUVIAPHIKLE-UXBLZVDNSA-N
CSID:1260349, http://www.chemspider.com/Chemical-Structure.1260349.html (accessed 10:43, Apr 25, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.67 (Adapted Stein & Brown method) Melting Pt (deg C): 226.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-011 (Modified Grain method) Subcooled liquid VP: 4.56E-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): 1261 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 447.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.609E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -7.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8851 Biowin2 (Non-Linear Model) : 0.9768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4967 (weeks-months) Biowin4 (Primary Survey Model) : 3.6192 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3450 Biowin6 (MITI Non-Linear Model): 0.1131 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6732 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): 6.08E-007 Pa (4.56E-009 mm Hg) Log Koa (Koawin est ): 9.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93 Octanol/air (Koa) model: 0.000404 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.0313 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.4622 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.088 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.7 Log Koc: 2.092 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 = 0.371 (BCF = 2.348) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 3.65E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.613E+006 hours (1.089E+005 days) Half-Life from Model Lake : 2.85E+007 hours (1.188E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.153 3.17 1000 Water 40.3 900 1000 Soil 59.4 1.8e+003 1000 Sediment 0.0964 8.1e+003 0 Persistence Time: 773 hr
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