4-Oxo-4-({4-[4-(2-phenyl-2-propanyl)phenoxy]phenyl}amino)butanoic acid
O=C(O)CCC(=O)Nc3ccc(Oc1ccc(cc1)C(c2ccccc2)(C)C)cc3 CopyCopied
InChI=1S/C25H25NO4/c1-25(2,18-6-4-3-5-7-18)19-8-12-21(13-9-19)30-22-14-10-20(11-15-22)26-23(27)16-17-24(28)29/h3-15H,16-17H2,1-2H3,(H,26,27)(H,28,29) CopyCopied
NKYBOAWOLHHGHY-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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.55 (Adapted Stein & Brown method) Melting Pt (deg C): 260.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-013 (Modified Grain method) Subcooled liquid VP: 5.96E-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): 0.0572 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.448E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -14.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9144 Biowin2 (Non-Linear Model) : 0.9497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3697 (weeks-months) Biowin4 (Primary Survey Model) : 3.7852 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2889 Biowin6 (MITI Non-Linear Model): 0.0511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8308 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): 7.95E-009 Pa (5.96E-011 mm Hg) Log Koa (Koawin est ): 19.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 378 Octanol/air (Koa) model: 9.29E+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 = 27.0632 E-12 cm3/molecule-sec Half-Life = 0.395 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.743 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 : 1.847E+004 Log Koc: 4.266 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 = 0.750 (BCF = 5.623) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 2.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.627E+012 hours (2.345E+011 days) Half-Life from Model Lake : 6.139E+013 hours (2.558E+012 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 2.76e-005 9.48 1000 Water 5.4 900 1000 Soil 59.4 1.8e+003 1000 Sediment 35.2 8.1e+003 0 Persistence Time: 2.77e+003 hr
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