Nalpha-[(Benzyloxy)carbonyl]-N-(4-fluoro-3-oxo-2-butanyl)phenylalaninamide
CC(C(=O)CF)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2
InChI=1S/C21H23FN2O4/c1-15(19(25)13-22)23-20(26)18(12-16-8-4-2-5-9-16)24-21(27)28-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,23,26)(H,24,27)
ASXVEBPEZMSPHB-UHFFFAOYSA-N
CSID:108843, http://www.chemspider.com/Chemical-Structure.108843.html (accessed 03:48, Apr 20, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.00 (Adapted Stein & Brown method) Melting Pt (deg C): 226.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-011 (Modified Grain method) Subcooled liquid VP: 5.03E-009 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): 39.35 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 179.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.523E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -10.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1709 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1910 (months ) Biowin4 (Primary Survey Model) : 3.6083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2999 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1560 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): 6.71E-007 Pa (5.03E-009 mm Hg) Log Koa (Koawin est ): 13.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47 Octanol/air (Koa) model: 4.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.0001 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.912E+004 Log Koc: 4.464 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.081 (BCF = 12.04) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 2.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.096E+009 hours (1.707E+008 days) Half-Life from Model Lake : 4.468E+010 hours (1.862E+009 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 0.00046 5.58 1000 Water 17.3 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 2.19e+003 hr
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