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- Double-bond stereo
(5E)-2-[(2-Chlorophenyl)amino]-5-(2-fluorobenzylidene)-1,3-thiazol-4(5H)-one
Fc1ccccc1/C=C2/S/C(=N\C2=O)Nc3c(Cl)cccc3
InChI=1S/C16H10ClFN2OS/c17-11-6-2-4-8-13(11)19-16-20-15(21)14(22-16)9-10-5-1-3-7-12(10)18/h1-9H,(H,19,20,21)/b14-9+
GRSZKDCOHSSIAJ-NTEUORMPSA-N
CSID:5359751, http://www.chemspider.com/Chemical-Structure.5359751.html (accessed 21:02, Apr 24, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.17 (Adapted Stein & Brown method) Melting Pt (deg C): 197.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-009 (Modified Grain method) Subcooled liquid VP: 1.73E-007 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): 2.716 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6017 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.240E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -11.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.445 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6370 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7153 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1074 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3401 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6810 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): 2.31E-005 Pa (1.73E-007 mm Hg) Log Koa (Koawin est ): 15.445 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.13 Octanol/air (Koa) model: 684 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.824 Mackay model : 0.912 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.8661 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.739 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): 0.868 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.371E+005 Log Koc: 5.375 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 = 2.421 (BCF = 263.7) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 9.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+010 hours (4.518E+008 days) Half-Life from Model Lake : 1.183E+011 hours (4.929E+009 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 1.27e-006 3.86 1000 Water 4 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 1.96 3.89e+004 0 Persistence Time: 8.16e+003 hr
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