2-(4-sec-Butylphenoxy)-N-[2-chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]acetamide
Clc4ccc(c1nc2ncccc2o1)cc4NC(=O)COc3ccc(cc3)C(C)CC CopyCopied
InChI=1S/C24H22ClN3O3/c1-3-15(2)16-6-9-18(10-7-16)30-14-22(29)27-20-13-17(8-11-19(20)25)24-28-23-21(31-24)5-4-12-26-23/h4-13,15H,3,14H2,1-2H3,(H,27,29) CopyCopied
NFQFAWWMBGIYOW-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.11 (Adapted Stein & Brown method) Melting Pt (deg C): 268.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-014 (Modified Grain method) Subcooled liquid VP: 2.19E-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): 0.05234 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.052E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -15.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7543 Biowin2 (Non-Linear Model) : 0.5793 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8421 (months ) Biowin4 (Primary Survey Model) : 3.2675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0846 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0989 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): 2.92E-009 Pa (2.19E-011 mm Hg) Log Koa (Koawin est ): 21.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E+003 Octanol/air (Koa) model: 2.71E+008 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 = 51.8377 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.476 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.417E+006 Log Koc: 6.383 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 = 3.396 (BCF = 2490) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 4.63E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.64E+014 hours (1.1E+013 days) Half-Life from Model Lake : 2.88E+015 hours (1.2E+014 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 1.21e-006 4.95 1000 Water 4.81 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 28.9 1.3e+004 0 Persistence Time: 3.97e+003 hr
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