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- Double-bond stereo
(2Z)-5-(3-Chloro-5-ethoxy-4-hydroxybenzylidene)-2-[(4-ethoxyphenyl)imino]-3-propyl-1,3-thiazolidin-4-one
CCCN\1C(=O)C(=Cc2cc(c(c(c2)Cl)O)OCC)S/C1=N\c3ccc(cc3)OCC
InChI=1S/C23H25ClN2O4S/c1-4-11-26-22(28)20(14-15-12-18(24)21(27)19(13-15)30-6-3)31-23(26)25-16-7-9-17(10-8-16)29-5-2/h7-10,12-14,27H,4-6,11H2,1-3H3/b20-14?,25-23-
DDOLZHUCQOUFHO-BXXGMMJLSA-N
CSID:3407830, http://www.chemspider.com/Chemical-Structure.3407830.html (accessed 19:25, Jul 27, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.24 (Adapted Stein & Brown method) Melting Pt (deg C): 260.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-014 (Modified Grain method) Subcooled liquid VP: 4.69E-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): 0.1217 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.130E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -17.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9354 Biowin2 (Non-Linear Model) : 0.9272 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8598 (months ) Biowin4 (Primary Survey Model) : 3.4167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1826 Biowin6 (MITI Non-Linear Model): 0.0115 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4782 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): 6.25E-010 Pa (4.69E-012 mm Hg) Log Koa (Koawin est ): 21.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.8E+003 Octanol/air (Koa) model: 1.47E+009 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 = 99.0085 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.296 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 : 1.707E+006 Log Koc: 6.232 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 = 2.923 (BCF = 837.8) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 2.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.986E+015 hours (2.494E+014 days) Half-Life from Model Lake : 6.53E+016 hours (2.721E+015 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 3.03e-007 2.16 1000 Water 7.14 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.22e+003 hr
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