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2-{[2-(4-Fluorophenyl)ethyl]amino}-2-oxoethyl 3-bromobenzoate
c1cc(cc(c1)Br)C(=O)OCC(=O)NCCc2ccc(cc2)F
InChI=1S/C17H15BrFNO3/c18-14-3-1-2-13(10-14)17(22)23-11-16(21)20-9-8-12-4-6-15(19)7-5-12/h1-7,10H,8-9,11H2,(H,20,21)
NYNZHXAVARPJGD-UHFFFAOYSA-N
CSID:1766596, http://www.chemspider.com/Chemical-Structure.1766596.html (accessed 18:34, May 21, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.11 (Adapted Stein & Brown method) Melting Pt (deg C): 202.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-009 (Modified Grain method) Subcooled liquid VP: 9.23E-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): 1.307 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.821 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.670E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -9.778 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0852 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8272 (months ) Biowin4 (Primary Survey Model) : 3.5250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3444 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3932 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): 1.23E-005 Pa (9.23E-008 mm Hg) Log Koa (Koawin est ): 13.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.244 Octanol/air (Koa) model: 18.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7328 E-12 cm3/molecule-sec Half-Life = 0.680 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.158 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.779E+004 Log Koc: 4.250 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.554E-001 L/mol-sec Kb Half-Life at pH 8: 14.444 days Kb Half-Life at pH 7: 144.438 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.448 (BCF = 280.8) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 4.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.798E+008 hours (1.166E+007 days) Half-Life from Model Lake : 3.053E+009 hours (1.272E+008 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.000261 16.3 1000 Water 8.38 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
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