- 1 of 2 defined stereocentres
N-[(3S)-1-Fluoro-2-oxo-5-phenyl-3-pentanyl]-Nalpha-(4-morpholinylcarbonyl)phenylalaninamide
c1ccc(cc1)CC[C@@H](C(=O)CF)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3
InChI=1S/C25H30FN3O4/c26-18-23(30)21(12-11-19-7-3-1-4-8-19)27-24(31)22(17-20-9-5-2-6-10-20)28-25(32)29-13-15-33-16-14-29/h1-10,21-22H,11-18H2,(H,27,31)(H,28,32)/t21-,22?/m0/s1
AZSXOQSYRMGNPE-HMTLIYDFSA-N
CSID:2338943, http://www.chemspider.com/Chemical-Structure.2338943.html (accessed 12:53, Dec 4, 2023)
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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.91 (Adapted Stein & Brown method) Melting Pt (deg C): 280.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.36E-015 (Modified Grain method) Subcooled liquid VP: 4.88E-012 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): 6.176 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 319.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.143E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -17.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7658 Biowin2 (Non-Linear Model) : 0.5253 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0015 (months ) Biowin4 (Primary Survey Model) : 3.2367 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3327 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9022 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): 6.51E-010 Pa (4.88E-012 mm Hg) Log Koa (Koawin est ): 20.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.61E+003 Octanol/air (Koa) model: 4.71E+007 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 = 82.0243 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.565 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 : 2.643E+004 Log Koc: 4.422 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 = 1.417 (BCF = 26.1) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 7.17E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.743E+016 hours (7.262E+014 days) Half-Life from Model Lake : 1.901E+017 hours (7.922E+015 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 1.4e-007 3.13 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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