- Double-bond stereo
(5Z)-2-[(2-Chlorophenyl)amino]-5-(4-hydroxy-3-methoxybenzylidene)-1,3-thiazol-4(5H)-one
COc1cc(ccc1O)/C=C\2/C(=O)N=C(S2)Nc3ccccc3Cl
InChI=1S/C17H13ClN2O3S/c1-23-14-8-10(6-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-2-4-11(12)18/h2-9,21H,1H3,(H,19,20,22)/b15-9-
CEYSJUACBKYCKN-DHDCSXOGSA-N
CSID:1162673, http://www.chemspider.com/Chemical-Structure.1162673.html (accessed 22:27, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.33 (Adapted Stein & Brown method) Melting Pt (deg C): 226.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method) Subcooled liquid VP: 5.54E-010 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): 9.902 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.19E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.841E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -16.673 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4073 Biowin2 (Non-Linear Model) : 0.0531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0585 (months ) Biowin4 (Primary Survey Model) : 3.1703 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1892 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4064 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): 7.39E-008 Pa (5.54E-010 mm Hg) Log Koa (Koawin est ): 19.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.6 Octanol/air (Koa) model: 1.83E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.6427 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.767 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 : 1.688E+005 Log Koc: 5.227 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 = 1.762 (BCF = 57.84) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 5.19E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.143E+015 hours (8.929E+013 days) Half-Life from Model Lake : 2.338E+016 hours (9.74E+014 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 6.16e-009 2.78 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.403 1.3e+004 0 Persistence Time: 2.75e+003 hr
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