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- Double-bond stereo
Methyl 4-{(E)-[3-(benzoylamino)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoate
COC(=O)c1ccc(cc1)/C=C/2\C(=O)N(C(=S)S2)NC(=O)c3ccccc3
InChI=1S/C19H14N2O4S2/c1-25-18(24)14-9-7-12(8-10-14)11-15-17(23)21(19(26)27-15)20-16(22)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,22)/b15-11+
NLGVDNUPXFAMOI-RVDMUPIBSA-N
CSID:1235547, http://www.chemspider.com/Chemical-Structure.1235547.html (accessed 04:02, Jun 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.05 (Adapted Stein & Brown method) Melting Pt (deg C): 287.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-015 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 61.59 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8716.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.034E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -11.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8601 Biowin2 (Non-Linear Model) : 0.9619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4809 (weeks-months) Biowin4 (Primary Survey Model) : 3.5067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4219 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2142 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): 2.59E-010 Pa (1.94E-012 mm Hg) Log Koa (Koawin est ): 13.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.16E+004 Octanol/air (Koa) model: 10.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.1990 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.325 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 : 1289 Log Koc: 3.110 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.404E-002 L/mol-sec Kb Half-Life at pH 8: 182.172 days Kb Half-Life at pH 7: 4.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.838 (BCF = 6.891) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 5.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.072E+010 hours (8.634E+008 days) Half-Life from Model Lake : 2.261E+011 hours (9.419E+009 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.118 3.43 1000 Water 27.6 900 1000 Soil 72.2 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 984 hr
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