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N-[(Benzyloxy)carbonyl]glycylalanylnorleucine
CCCCC(C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)OCc1ccccc1
InChI=1S/C19H27N3O6/c1-3-4-10-15(18(25)26)22-17(24)13(2)21-16(23)11-20-19(27)28-12-14-8-6-5-7-9-14/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,20,27)(H,21,23)(H,22,24)(H,25,26)
JLRXWFRRELZYHB-UHFFFAOYSA-N
CSID:2932976, http://www.chemspider.com/Chemical-Structure.2932976.html (accessed 02:12, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.53 (Adapted Stein & Brown method) Melting Pt (deg C): 275.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.59E-014 (Modified Grain method) Subcooled liquid VP: 9.17E-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): 267 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8277e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.083E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -16.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3693 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8595 (weeks ) Biowin4 (Primary Survey Model) : 4.5441 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0151 Biowin6 (MITI Non-Linear Model): 0.0301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0838 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): 1.22E-009 Pa (9.17E-012 mm Hg) Log Koa (Koawin est ): 18.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45E+003 Octanol/air (Koa) model: 3.89E+005 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 = 46.7777 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.744 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 : 869.6 Log Koc: 2.939 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.611E-003 L/mol-sec Kb Half-Life at pH 8: 6.083 years Kb Half-Life at pH 7: 60.826 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 3.01E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.858E+015 hours (1.608E+014 days) Half-Life from Model Lake : 4.209E+016 hours (1.754E+015 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 1.23e-006 5.49 1000 Water 31.7 360 1000 Soil 68.2 720 1000 Sediment 0.0687 3.24e+003 0 Persistence Time: 631 hr
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