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- Double-bond stereo
Ethyl 4-{(E)-[(5Z)-3-methyl-4-oxo-5-{[5-(phenylsulfanyl)-2-furyl]methylene}-1,3-thiazolidin-2-ylidene]amino}benzoate
CCOC(=O)c1ccc(cc1)/N=C/2\N(C(=O)/C(=C/c3ccc(o3)Sc4ccccc4)/S2)C
InChI=1S/C24H20N2O4S2/c1-3-29-23(28)16-9-11-17(12-10-16)25-24-26(2)22(27)20(32-24)15-18-13-14-21(30-18)31-19-7-5-4-6-8-19/h4-15H,3H2,1-2H3/b20-15-,25-24+
QRECPYKRXRNFJZ-VPOOIEGGSA-N
CSID:1414789, http://www.chemspider.com/Chemical-Structure.1414789.html (accessed 22:26, Jul 8, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.23 (Adapted Stein & Brown method) Melting Pt (deg C): 265.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.12E-014 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 0.1252 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2954 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.476E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -15.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0388 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2806 (weeks-months) Biowin4 (Primary Survey Model) : 3.6168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0527 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5982 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): 4.17E-009 Pa (3.13E-011 mm Hg) Log Koa (Koawin est ): 19.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 719 Octanol/air (Koa) model: 2.21E+007 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 = 249.3343 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 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 : 3.251E+006 Log Koc: 6.512 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.892 (BCF = 779.1) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 1.24E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+014 hours (4.24E+012 days) Half-Life from Model Lake : 1.11E+015 hours (4.626E+013 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 4.32e-006 0.955 1000 Water 9.53 900 1000 Soil 80.2 1.8e+003 1000 Sediment 10.3 8.1e+003 0 Persistence Time: 2.05e+003 hr
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