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N-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-3-fluorobenzamide
c1cc(cc(c1)F)C(=O)Nc2nc(cs2)c3ccc(cc3)C#N
InChI=1S/C17H10FN3OS/c18-14-3-1-2-13(8-14)16(22)21-17-20-15(10-23-17)12-6-4-11(9-19)5-7-12/h1-8,10H,(H,20,21,22)
BGOKLRXAZQYANL-UHFFFAOYSA-N
CSID:3406583, http://www.chemspider.com/Chemical-Structure.3406583.html (accessed 04:26, Jul 4, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.00 (Adapted Stein & Brown method) Melting Pt (deg C): 227.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-011 (Modified Grain method) Subcooled liquid VP: 4.22E-009 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): 2.013 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.960E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -13.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3008 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9411 (months ) Biowin4 (Primary Survey Model) : 3.5349 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0398 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5907 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): 5.63E-007 Pa (4.22E-009 mm Hg) Log Koa (Koawin est ): 17.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33 Octanol/air (Koa) model: 7.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.5650 E-12 cm3/molecule-sec Half-Life = 4.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 50.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7144 Log Koc: 3.854 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 = 2.350 (BCF = 224) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 7.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.4E+012 hours (5.833E+010 days) Half-Life from Model Lake : 1.527E+013 hours (6.364E+011 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 1.12e-006 100 1000 Water 8.54 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.32 1.3e+004 0 Persistence Time: 2.92e+003 hr
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