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3-(4-Methylphenyl)-2-thioxo-5-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-1,3-thiazolidin-4-one
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(o3)c4cccc(c4)C(F)(F)F)SC2=S
InChI=1S/C22H14F3NO2S2/c1-13-5-7-16(8-6-13)26-20(27)19(30-21(26)29)12-17-9-10-18(28-17)14-3-2-4-15(11-14)22(23,24)25/h2-12H,1H3
ZIFKMVZTHATSNK-UHFFFAOYSA-N
CSID:2368452, http://www.chemspider.com/Chemical-Structure.2368452.html (accessed 02:56, May 18, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.92 (Adapted Stein & Brown method) Melting Pt (deg C): 257.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-013 (Modified Grain method) Subcooled liquid VP: 9.42E-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): 0.02589 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.067695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.181E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -6.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.106 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2799 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5727 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0675 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3046 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1314 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): 1.26E-008 Pa (9.42E-011 mm Hg) Log Koa (Koawin est ): 12.106 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 239 Octanol/air (Koa) model: 0.313 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.1322 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.125 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 : 3.131E+005 Log Koc: 5.496 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 = 3.618 (BCF = 4146) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 7.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.584E+005 hours (6601 days) Half-Life from Model Lake : 1.729E+006 hours (7.202E+004 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 0.0107 1.92 1000 Water 2.4 4.32e+003 1000 Soil 56.9 8.64e+003 1000 Sediment 40.7 3.89e+004 0 Persistence Time: 7.78e+003 hr
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