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5-(4-Chlorobenzylidene)-3-(1-naphthylmethyl)-1,3-thiazolidine-2,4-dione
c1ccc2c(c1)cccc2CN3C(=O)C(=Cc4ccc(cc4)Cl)SC3=O
InChI=1S/C21H14ClNO2S/c22-17-10-8-14(9-11-17)12-19-20(24)23(21(25)26-19)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-12H,13H2
AGJNISSXMNAMKJ-UHFFFAOYSA-N
CSID:4329071, http://www.chemspider.com/Chemical-Structure.4329071.html (accessed 16:08, Jul 7, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.49 (Adapted Stein & Brown method) Melting Pt (deg C): 261.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-013 (Modified Grain method) Subcooled liquid VP: 5.63E-011 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): 0.08432 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012303 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.654E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -7.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3843 Biowin2 (Non-Linear Model) : 0.0121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1531 (months ) Biowin4 (Primary Survey Model) : 3.1343 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3709 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6968 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): 7.51E-009 Pa (5.63E-011 mm Hg) Log Koa (Koawin est ): 12.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 400 Octanol/air (Koa) model: 1.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.1067 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.269 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.346E+005 Log Koc: 5.370 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 = 3.524 (BCF = 3338) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.34E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.516E+005 hours (3.548E+004 days) Half-Life from Model Lake : 9.29E+006 hours (3.871E+005 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.0304 2.13 1000 Water 5.35 1.44e+003 1000 Soil 49.6 2.88e+003 1000 Sediment 45 1.3e+004 0 Persistence Time: 2.99e+003 hr
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