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O-Benzyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}serylleucinamide
CC(C)CC(C(=O)N)NC(=O)C(COCc1ccccc1)NC(=O)OC(C)(C)C
InChI=1S/C21H33N3O5/c1-14(2)11-16(18(22)25)23-19(26)17(24-20(27)29-21(3,4)5)13-28-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H2,22,25)(H,23,26)(H,24,27)
TZGQBIROOYDXCQ-UHFFFAOYSA-N
CSID:2362749, http://www.chemspider.com/Chemical-Structure.2362749.html (accessed 17:23, May 21, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.98 (Adapted Stein & Brown method) Melting Pt (deg C): 251.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.55E-013 (Modified Grain method) Subcooled liquid VP: 1.93E-010 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): 102.7 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16042 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.420E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -14.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6502 Biowin2 (Non-Linear Model) : 0.5648 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9447 (months ) Biowin4 (Primary Survey Model) : 3.7060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2871 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0009 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): 2.57E-008 Pa (1.93E-010 mm Hg) Log Koa (Koawin est ): 16.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 117 Octanol/air (Koa) model: 1.11E+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 = 96.1966 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.334 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 : 4249 Log Koc: 3.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.587 (BCF = 3.867) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 2.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.672E+013 hours (1.946E+012 days) Half-Life from Model Lake : 5.096E+014 hours (2.123E+013 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 1.68e-006 2.67 1000 Water 30.7 1.44e+003 1000 Soil 69.2 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.61e+003 hr
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