N-[3-(5-Ethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-ethylphenoxy)acetamide
O=C(Nc3cccc(c1nc2cc(ccc2o1)CC)c3)COc4ccc(cc4)CC CopyCopied
InChI=1S/C25H24N2O3/c1-3-17-8-11-21(12-9-17)29-16-24(28)26-20-7-5-6-19(15-20)25-27-22-14-18(4-2)10-13-23(22)30-25/h5-15H,3-4,16H2,1-2H3,(H,26,28) CopyCopied
VHYDVXUASMKHLQ-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) = 6.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.97 (Adapted Stein & Brown method) Melting Pt (deg C): 260.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-013 (Modified Grain method) Subcooled liquid VP: 6.17E-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): 0.01052 log Kow used: 6.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.165E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.39 (KowWin est) Log Kaw used: -12.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0083 Biowin2 (Non-Linear Model) : 0.9682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0521 (months ) Biowin4 (Primary Survey Model) : 3.4154 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1282 Biowin6 (MITI Non-Linear Model): 0.0050 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9802 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): 8.23E-009 Pa (6.17E-011 mm Hg) Log Koa (Koawin est ): 19.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 365 Octanol/air (Koa) model: 3.72E+006 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 = 71.6899 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.790 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 : 1.5E+006 Log Koc: 6.176 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 = 4.224 (BCF = 1.675e+004) log Kow used: 6.39 (estimated) Volatilization from Water: Henry LC: 3.97E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.951E+011 hours (1.23E+010 days) Half-Life from Model Lake : 3.22E+012 hours (1.342E+011 days) Removal In Wastewater Treatment: Total removal: 93.26 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.49 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 0.000241 3.58 1000 Water 1.71 1.44e+003 1000 Soil 45.7 2.88e+003 1000 Sediment 52.6 1.3e+004 0 Persistence Time: 5.73e+003 hr
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