- 2 of 3 defined stereocentres
N-[(3S)-1-(1-Amino-1-oxo-3-phenyl-2-propanyl)-2,5-dioxo-3-pyrrolidinyl]-N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-leucinamide
CC(C)C[C@@H](C(=O)N[C@H]1CC(=O)N(C1=O)C(Cc2ccccc2)C(=O)N)NC(=O)OC(C)(C)C
InChI=1S/C24H34N4O6/c1-14(2)11-16(27-23(33)34-24(3,4)5)21(31)26-17-13-19(29)28(22(17)32)18(20(25)30)12-15-9-7-6-8-10-15/h6-10,14,16-18H,11-13H2,1-5H3,(H2,25,30)(H,26,31)(H,27,33)/t16-,17-,18?/m0/s1
RCOSIAQBXIYIDW-UBFHEZILSA-N
CSID:169219, http://www.chemspider.com/Chemical-Structure.169219.html (accessed 00:43, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 756.05 (Adapted Stein & Brown method) Melting Pt (deg C): 332.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-018 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 180.3 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.06E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.887E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -21.075 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0203 Biowin2 (Non-Linear Model) : 0.9649 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7304 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5505 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5053 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9646 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): 6.87E-013 Pa (5.15E-015 mm Hg) Log Koa (Koawin est ): 21.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.37E+006 Octanol/air (Koa) model: 2.26E+009 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 = 78.7889 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.629 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 : 9.856E+005 Log Koc: 5.994 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.89 (estimated) Volatilization from Water: Henry LC: 2.06E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.191E+019 hours (2.58E+018 days) Half-Life from Model Lake : 6.754E+020 hours (2.814E+019 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 8.23e-008 3.26 1000 Water 48.5 4.32e+003 1000 Soil 51.4 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.66e+003 hr
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