2-[(2-Cyanoethyl)(4-fluorophenyl)amino]-2-oxoethyl 5-bromo-2-furoate
O=C(OCC(=O)N(c1ccc(F)cc1)CCC#N)c2oc(Br)cc2 CopyCopied
InChI=1S/C16H12BrFN2O4/c17-14-7-6-13(24-14)16(22)23-10-15(21)20(9-1-8-19)12-4-2-11(18)3-5-12/h2-7H,1,9-10H2 CopyCopied
RZWWEDOHUYWAOI-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) = 2.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.60 (Adapted Stein & Brown method) Melting Pt (deg C): 201.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-009 (Modified Grain method) Subcooled liquid VP: 1.07E-007 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): 26.09 log Kow used: 2.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1698.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.890E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.15 (KowWin est) Log Kaw used: -11.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.505 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3304 Biowin2 (Non-Linear Model) : 0.0324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7865 (months ) Biowin4 (Primary Survey Model) : 3.5067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4602 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0546 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): 1.43E-005 Pa (1.07E-007 mm Hg) Log Koa (Koawin est ): 13.505 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.21 Octanol/air (Koa) model: 7.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.884 Mackay model : 0.944 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2313 E-12 cm3/molecule-sec Half-Life = 0.752 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 996.3 Log Koc: 2.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.432E-001 L/mol-sec Kb Half-Life at pH 8: 32.982 days Kb Half-Life at pH 7: 329.824 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.954 (BCF = 8.993) log Kow used: 2.15 (estimated) Volatilization from Water: Henry LC: 1.08E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.078E+010 hours (4.49E+008 days) Half-Life from Model Lake : 1.176E+011 hours (4.899E+009 days) Removal In Wastewater Treatment: Total removal: 2.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.31 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 8.74e-006 18 1000 Water 20.1 1.44e+003 1000 Soil 79.8 2.88e+003 1000 Sediment 0.0965 1.3e+004 0 Persistence Time: 2.04e+003 hr
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