4-(4-Ethoxyphenyl)-4-oxo-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}butanamide
CCOc1ccc(cc1)C(=O)CCC(=O)NCC(=O)Nc2ccc(c(c2F)F)F
InChI=1S/C20H19F3N2O4/c1-2-29-13-5-3-12(4-6-13)16(26)9-10-17(27)24-11-18(28)25-15-8-7-14(21)19(22)20(15)23/h3-8H,2,9-11H2,1H3,(H,24,27)(H,25,28)
UTWCAAWMLRHXTF-UHFFFAOYSA-N
CSID:1929193, http://www.chemspider.com/Chemical-Structure.1929193.html (accessed 08:22, Apr 19, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.65 (Adapted Stein & Brown method) Melting Pt (deg C): 251.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-013 (Modified Grain method) Subcooled liquid VP: 2.09E-010 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): 138.7 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 487.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.797E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -13.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3178 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8869 (recalcitrant) Biowin4 (Primary Survey Model) : 3.7647 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3630 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0617 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): 2.79E-008 Pa (2.09E-010 mm Hg) Log Koa (Koawin est ): 14.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 108 Octanol/air (Koa) model: 135 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 = 41.3842 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.101 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 : 3572 Log Koc: 3.553 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 = -0.375 (BCF = 0.4217) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 1.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.216E+011 hours (3.424E+010 days) Half-Life from Model Lake : 8.963E+012 hours (3.735E+011 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 6.82e-005 6.2 1000 Water 37.1 4.32e+003 1000 Soil 62.8 8.64e+003 1000 Sediment 0.0975 3.89e+004 0 Persistence Time: 2.08e+003 hr
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