- Double-bond stereo
(5Z)-2-[(2-Chlorophenyl)amino]-5-(4-hydroxy-3-nitrobenzylidene)-1,3-thiazol-4(5H)-one
[O-][N+](=O)c1c(O)ccc(c1)\C=C2/S/C(=N\C2=O)Nc3c(Cl)cccc3
InChI=1S/C16H10ClN3O4S/c17-10-3-1-2-4-11(10)18-16-19-15(22)14(25-16)8-9-5-6-13(21)12(7-9)20(23)24/h1-8,21H,(H,18,19,22)/b14-8-
SHXHWOPEFBMMKJ-ZSOIEALJSA-N
CSID:5638802, http://www.chemspider.com/Chemical-Structure.5638802.html (accessed 03:37, Apr 19, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.36 (Adapted Stein & Brown method) Melting Pt (deg C): 241.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-013 (Modified Grain method) Subcooled liquid VP: 7.1E-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): 2.613 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.131E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -14.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0368 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9140 (months ) Biowin4 (Primary Survey Model) : 2.9632 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6170 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7189 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): 9.47E-009 Pa (7.1E-011 mm Hg) Log Koa (Koawin est ): 18.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 317 Octanol/air (Koa) model: 3.21E+005 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 = 48.6259 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.640 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 : 2.734E+005 Log Koc: 5.437 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 = 2.202 (BCF = 159) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+013 hours (4.299E+011 days) Half-Life from Model Lake : 1.126E+014 hours (4.69E+012 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 1.05e-005 3.76 1000 Water 8.78 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.88e+003 hr
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