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- Double-bond stereo
(5Z)-3-Benzyl-4-thioxo-5-({5-[3-(trifluoromethyl)phenyl]-2-furyl}methylene)-1,3-thiazolidin-2-one
c1ccc(cc1)CN2C(=S)/C(=C/c3ccc(o3)c4cccc(c4)C(F)(F)F)/SC2=O
InChI=1S/C22H14F3NO2S2/c23-22(24,25)16-8-4-7-15(11-16)18-10-9-17(28-18)12-19-20(29)26(21(27)30-19)13-14-5-2-1-3-6-14/h1-12H,13H2/b19-12-
OTYVOQCUXSOJGW-UNOMPAQXSA-N
CSID:5008639, http://www.chemspider.com/Chemical-Structure.5008639.html (accessed 14:56, May 21, 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) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.93 (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): 0.003578 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014783 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.472E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -6.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2227 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6771 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1291 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5636 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0763 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 ): 13.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 239 Octanol/air (Koa) model: 2.91 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.2348 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 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 : 9.599E+005 Log Koc: 5.982 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 = 4.393 (BCF = 2.469e+004) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 8.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.471E+005 hours (6130 days) Half-Life from Model Lake : 1.605E+006 hours (6.688E+004 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 0.00611 1.41 1000 Water 0.97 4.32e+003 1000 Soil 42.4 8.64e+003 1000 Sediment 56.6 3.89e+004 0 Persistence Time: 1.03e+004 hr
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