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- Double-bond stereo
(5Z)-3-(2-Furylmethyl)-5-[5-methyl-2-(2-phenoxyethoxy)benzylidene]-2-thioxo-1,3-thiazolidin-4-one
Cc1ccc(c(c1)/C=C\2/C(=O)N(C(=S)S2)Cc3ccco3)OCCOc4ccccc4
InChI=1S/C24H21NO4S2/c1-17-9-10-21(29-13-12-28-19-6-3-2-4-7-19)18(14-17)15-22-23(26)25(24(30)31-22)16-20-8-5-11-27-20/h2-11,14-15H,12-13,16H2,1H3/b22-15-
ALFGAOFBXBKZSF-JCMHNJIXSA-N
CSID:1636259, http://www.chemspider.com/Chemical-Structure.1636259.html (accessed 01:08, Jul 6, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.35 (Adapted Stein & Brown method) Melting Pt (deg C): 276.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-014 (Modified Grain method) Subcooled liquid VP: 7.73E-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): 0.07981 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.604E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -11.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1893 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9780 (months ) Biowin4 (Primary Survey Model) : 3.4923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0670 Biowin6 (MITI Non-Linear Model): 0.0101 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6080 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): 1.03E-009 Pa (7.73E-012 mm Hg) Log Koa (Koawin est ): 16.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E+003 Octanol/air (Koa) model: 4.29E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.0198 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 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 : 2.133E+005 Log Koc: 5.329 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 = 3.142 (BCF = 1387) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 1.37E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.081E+009 hours (3.784E+008 days) Half-Life from Model Lake : 9.907E+010 hours (4.128E+009 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.019 1.11 1000 Water 8.44 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 25.2 1.3e+004 0 Persistence Time: 2.36e+003 hr
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