Try beta.chemspider
N-[(Benzyloxy)carbonyl]-2-methylalanine
CC(C)(C(=O)O)NC(=O)OCc1ccccc1
InChI=1S/C12H15NO4/c1-12(2,10(14)15)13-11(16)17-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,16)(H,14,15)
QKVCSJBBYNYZNM-UHFFFAOYSA-N
CSID:260217, http://www.chemspider.com/Chemical-Structure.260217.html (accessed 23:52, Apr 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.23 (Adapted Stein & Brown method) Melting Pt (deg C): 132.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.29E-006 (Modified Grain method) Subcooled liquid VP: 6.39E-005 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): 2048 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7653.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.064E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -10.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7310 Biowin2 (Non-Linear Model) : 0.7971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8026 (weeks ) Biowin4 (Primary Survey Model) : 3.9361 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1978 Biowin6 (MITI Non-Linear Model): 0.1351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2632 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): 0.00852 Pa (6.39E-005 mm Hg) Log Koa (Koawin est ): 11.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000352 Octanol/air (Koa) model: 0.202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0126 Mackay model : 0.0274 Octanol/air (Koa) model: 0.942 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8828 E-12 cm3/molecule-sec Half-Life = 0.830 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.02 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.5 Log Koc: 1.932 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.992E-004 L/mol-sec Kb Half-Life at pH 8: 31.412 years Kb Half-Life at pH 7: 314.117 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.928E+008 hours (2.053E+007 days) Half-Life from Model Lake : 5.376E+009 hours (2.24E+008 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 3.7e-005 19.9 1000 Water 25.3 360 1000 Soil 74.6 720 1000 Sediment 0.0731 3.24e+003 0 Persistence Time: 685 hr
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