- 2 of 2 defined stereocentres
Nalpha-Acetyl-N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]-L-phenylalaninamide
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)CO
InChI=1S/C20H24N2O3/c1-15(24)21-19(13-17-10-6-3-7-11-17)20(25)22-18(14-23)12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-14H2,1H3,(H,21,24)(H,22,25)/t18-,19-/m0/s1
QYCOUYBBIYYCBB-OALUTQOASA-N
CSID:166255, http://www.chemspider.com/Chemical-Structure.166255.html (accessed 22:53, Apr 17, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.42 (Adapted Stein & Brown method) Melting Pt (deg C): 252.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-015 (Modified Grain method) Subcooled liquid VP: 4.22E-013 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): 225.6 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13246 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-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.800E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -14.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5300 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3927 (weeks-months) Biowin4 (Primary Survey Model) : 3.7696 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0330 Biowin6 (MITI Non-Linear Model): 0.0347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3137 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): 5.63E-011 Pa (4.22E-013 mm Hg) Log Koa (Koawin est ): 15.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.33E+004 Octanol/air (Koa) model: 2.34E+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 = 49.1156 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.613 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 : 4532 Log Koc: 3.656 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 = -0.001 (BCF = 0.9981) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 1.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.502E+012 hours (3.126E+011 days) Half-Life from Model Lake : 8.184E+013 hours (3.41E+012 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.00531 5.23 1000 Water 28 900 1000 Soil 71.9 1.8e+003 1000 Sediment 0.0842 8.1e+003 0 Persistence Time: 1.28e+003 hr
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