Try beta.chemspider
- 2 of 2 defined stereocentres
Nalpha-[(Benzyloxy)carbonyl]-N-[(2S)-4-hydroxy-3-oxo-1-phenyl-2-butanyl]-L-phenylalaninamide
c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3
InChI=1S/C27H28N2O5/c30-18-25(31)23(16-20-10-4-1-5-11-20)28-26(32)24(17-21-12-6-2-7-13-21)29-27(33)34-19-22-14-8-3-9-15-22/h1-15,23-24,30H,16-19H2,(H,28,32)(H,29,33)/t23-,24-/m0/s1
OACUXIVGLLCILS-ZEQRLZLVSA-N
CSID:4451401, http://www.chemspider.com/Chemical-Structure.4451401.html (accessed 22:34, Aug 2, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.47 (Adapted Stein & Brown method) Melting Pt (deg C): 285.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-018 (Modified Grain method) Subcooled liquid VP: 2.54E-015 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): 1.229 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.5176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.642E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -13.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4772 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1344 (months ) Biowin4 (Primary Survey Model) : 3.5672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3917 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3244 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): 3.39E-013 Pa (2.54E-015 mm Hg) Log Koa (Koawin est ): 16.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E+006 Octanol/air (Koa) model: 1.14E+004 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 = 57.8553 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.218 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 : 3.712E+004 Log Koc: 4.570 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 = 1.370 (BCF = 23.45) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.059E+011 hours (2.941E+010 days) Half-Life from Model Lake : 7.7E+012 hours (3.208E+011 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 0.0937 4.44 1000 Water 13.1 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 1.22 1.3e+004 0 Persistence Time: 1.8e+003 hr
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