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- Double-bond stereo
(5E)-3-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-hydroxy-3-methoxybenzylidene)-2-thioxo-1,3-thiazolidin-4-one
Cc1c(c(=O)n(n1C)c2ccccc2)N3C(=O)/C(=C\c4ccc(c(c4)OC)O)/SC3=S
InChI=1S/C22H19N3O4S2/c1-13-19(21(28)25(23(13)2)15-7-5-4-6-8-15)24-20(27)18(31-22(24)30)12-14-9-10-16(26)17(11-14)29-3/h4-12,26H,1-3H3/b18-12+
SZESRDLHBLPEJF-LDADJPATSA-N
CSID:1381616, http://www.chemspider.com/Chemical-Structure.1381616.html (accessed 23:59, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 711.44 (Adapted Stein & Brown method) Melting Pt (deg C): 311.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-018 (Modified Grain method) Subcooled liquid VP: 3.63E-015 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): 79.83 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2963e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Phenols Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.660E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -15.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1176 Biowin2 (Non-Linear Model) : 0.9855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1630 (months ) Biowin4 (Primary Survey Model) : 3.5205 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1779 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3306 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): 4.84E-013 Pa (3.63E-015 mm Hg) Log Koa (Koawin est ): 16.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.2E+006 Octanol/air (Koa) model: 1.04E+004 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 = 102.8651 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.248 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.237500 E-17 cm3/molecule-sec Half-Life = 0.354 Days (at 7E11 mol/cm3) Half-Life = 8.495 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 : 9833 Log Koc: 3.993 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 = 0.426 (BCF = 2.666) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 1.66E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.511E+013 hours (3.13E+012 days) Half-Life from Model Lake : 8.194E+014 hours (3.414E+013 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.0458 1.93 1000 Water 38.6 1.44e+003 1000 Soil 61.3 2.88e+003 1000 Sediment 0.0969 1.3e+004 0 Persistence Time: 1.13e+003 hr
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