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N-[(Benzyloxy)carbonyl]leucyl-N-(1-hydroxy-4-methyl-2-pentanyl)leucinamide
CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChI=1S/C26H43N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,17-19,21-23,30H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)
WUJQMWDTZKIKQZ-UHFFFAOYSA-N
CSID:2467, http://www.chemspider.com/Chemical-Structure.2467.html (accessed 03:32, May 8, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.40 (Adapted Stein & Brown method) Melting Pt (deg C): 287.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-018 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.5831 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 560.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.16E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.339E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -16.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3068 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1705 (months ) Biowin4 (Primary Survey Model) : 3.8974 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4565 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8018 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): 2.36E-013 Pa (1.77E-015 mm Hg) Log Koa (Koawin est ): 20.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E+007 Octanol/air (Koa) model: 5.06E+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 = 78.5188 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.635 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 : 3.954E+004 Log Koc: 4.597 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 = 1.564 (BCF = 36.66) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 7.16E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.787E+015 hours (7.446E+013 days) Half-Life from Model Lake : 1.95E+016 hours (8.123E+014 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.0034 3.27 1000 Water 8.96 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.8e+003 hr
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