- 2 of 2 defined stereocentres
N~2~-[(Benzyloxy)carbonyl]-N-[(2S)-4-chloro-1-(4-hydroxyphenyl)-3-oxo-2-butanyl]-L-leucinamide
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)CCl)NC(=O)OCc2ccccc2
InChI=1S/C24H29ClN2O5/c1-16(2)12-21(27-24(31)32-15-18-6-4-3-5-7-18)23(30)26-20(22(29)14-25)13-17-8-10-19(28)11-9-17/h3-11,16,20-21,28H,12-15H2,1-2H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1
BXNJBFCUDNXPPQ-SFTDATJTSA-N
CSID:149969, http://www.chemspider.com/Chemical-Structure.149969.html (accessed 03:37, Apr 18, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.60 (Adapted Stein & Brown method) Melting Pt (deg C): 269.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-015 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 4.529 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 185.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.897E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -15.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0118 Biowin2 (Non-Linear Model) : 0.7582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8875 (months ) Biowin4 (Primary Survey Model) : 3.4350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4828 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4321 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): 1.88E-010 Pa (1.41E-012 mm Hg) Log Koa (Koawin est ): 18.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+004 Octanol/air (Koa) model: 1.76E+006 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 = 90.1413 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.424 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.599E+005 Log Koc: 5.415 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.505E-004 L/mol-sec Kb Half-Life at pH 8: 145.912 years Kb Half-Life at pH 7: 1459.123 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.030 (BCF = 107.2) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 1.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+014 hours (4.329E+012 days) Half-Life from Model Lake : 1.133E+015 hours (4.722E+013 days) Removal In Wastewater Treatment: Total removal: 14.22 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 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 6.87e-005 2.85 1000 Water 9.12 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.89 1.3e+004 0 Persistence Time: 2.84e+003 hr
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