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2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 4-(4-chloro-2-methylphenoxy)butanoate
Cc1cc(ccc1OCCCC(=O)OCC(=O)Nc2cc(on2)C)Cl
InChI=1S/C17H19ClN2O5/c1-11-8-13(18)5-6-14(11)23-7-3-4-17(22)24-10-16(21)19-15-9-12(2)25-20-15/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,19,20,21)
SWNABYXFCCUFNW-UHFFFAOYSA-N
CSID:1568244, http://www.chemspider.com/Chemical-Structure.1568244.html (accessed 01:07, Jul 6, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.92 (Adapted Stein & Brown method) Melting Pt (deg C): 213.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-010 (Modified Grain method) Subcooled liquid VP: 2.46E-008 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): 7.094 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.646E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -12.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0161 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0602 (months ) Biowin4 (Primary Survey Model) : 3.5276 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6061 Biowin6 (MITI Non-Linear Model): 0.3068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8055 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): 3.28E-006 Pa (2.46E-008 mm Hg) Log Koa (Koawin est ): 15.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.915 Octanol/air (Koa) model: 1.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.7542 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.747 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2689 Log Koc: 3.430 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.540E-001 L/mol-sec Kb Half-Life at pH 8: 52.081 days Kb Half-Life at pH 7: 1.426 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.860 (BCF = 72.43) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 7.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.489E+011 hours (6.205E+009 days) Half-Life from Model Lake : 1.625E+012 hours (6.769E+010 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 1.91e-006 1.49 1000 Water 9.59 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 2.79e+003 hr
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