5-({6-[(2-Fluorobenzyl)oxy]-2-naphthyl}methyl)-1,3-thiazolidine-2,4-dione
c1ccc(c(c1)COc2ccc3cc(ccc3c2)CC4C(=O)NC(=O)S4)F
InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)
PKWDZWYVIHVNKS-UHFFFAOYSA-N
CSID:176806, http://www.chemspider.com/Chemical-Structure.176806.html (accessed 05:17, Mar 29, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.48 (Adapted Stein & Brown method) Melting Pt (deg C): 284.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-015 (Modified Grain method) Subcooled liquid VP: 2.72E-012 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): 0.2158 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.70E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.395E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -8.502 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.502 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0575 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8164 (months ) Biowin4 (Primary Survey Model) : 3.3195 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2268 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0299 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): 3.63E-010 Pa (2.72E-012 mm Hg) Log Koa (Koawin est ): 13.502 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E+003 Octanol/air (Koa) model: 7.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.9907 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.885 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.257E+005 Log Koc: 5.099 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 = 3.147 (BCF = 1403) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 7.7E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+007 hours (6.187E+005 days) Half-Life from Model Lake : 1.62E+008 hours (6.75E+006 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.034 1.77 1000 Water 8.69 1.44e+003 1000 Soil 64.8 2.88e+003 1000 Sediment 26.5 1.3e+004 0 Persistence Time: 2.27e+003 hr
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