1-Naphthyl N-benzoylphenylalaninate
c1ccc(cc1)CC(C(=O)Oc2cccc3c2cccc3)NC(=O)c4ccccc4
InChI=1S/C26H21NO3/c28-25(21-13-5-2-6-14-21)27-23(18-19-10-3-1-4-11-19)26(29)30-24-17-9-15-20-12-7-8-16-22(20)24/h1-17,23H,18H2,(H,27,28)
ZQXYCKKORALUQS-UHFFFAOYSA-N
CSID:115162, http://www.chemspider.com/Chemical-Structure.115162.html (accessed 04:54, Mar 29, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.53 (Adapted Stein & Brown method) Melting Pt (deg C): 253.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-013 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.04866 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.400E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -10.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2545 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3804 (weeks-months) Biowin4 (Primary Survey Model) : 3.6528 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0393 Biowin6 (MITI Non-Linear Model): 0.0232 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0335 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): 2.08E-008 Pa (1.56E-010 mm Hg) Log Koa (Koawin est ): 16.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 144 Octanol/air (Koa) model: 3.01E+003 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 = 38.5811 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.327 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 : 6.432E+005 Log Koc: 5.808 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.724E-001 L/mol-sec Kb Half-Life at pH 8: 16.982 days Kb Half-Life at pH 7: 169.817 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.652 (BCF = 4489) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 8.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.304E+009 hours (5.433E+007 days) Half-Life from Model Lake : 1.422E+010 hours (5.926E+008 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.0291 6.65 1000 Water 4.98 900 1000 Soil 53 1.8e+003 1000 Sediment 41.9 8.1e+003 0 Persistence Time: 2.7e+003 hr
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