Try beta.chemspider
- 1 of 2 defined stereocentres
N~2~-[(Benzyloxy)carbonyl]-4-methyl-L-lysine
CC(CCN)C[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI=1S/C15H22N2O4/c1-11(7-8-16)9-13(14(18)19)17-15(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,16H2,1H3,(H,17,20)(H,18,19)/t11?,13-/m0/s1
TVCOCSFXWLZCSO-YUZLPWPTSA-N
CSID:133319, http://www.chemspider.com/Chemical-Structure.133319.html (accessed 12:03, Apr 23, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.07 (Adapted Stein & Brown method) Melting Pt (deg C): 307.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-011 (Modified Grain method) Subcooled liquid VP: 2.3E-008 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): 1042 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.873E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -13.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0416 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9130 (weeks ) Biowin4 (Primary Survey Model) : 4.0504 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0401 Biowin6 (MITI Non-Linear Model): 0.0424 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6005 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): 3.07E-006 Pa (2.3E-008 mm Hg) Log Koa (Koawin est ): 15.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.978 Octanol/air (Koa) model: 782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5831 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 849 Log Koc: 2.929 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: 1.76 (estimated) Volatilization from Water: Henry LC: 4.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.273E+012 hours (9.469E+010 days) Half-Life from Model Lake : 2.479E+013 hours (1.033E+012 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 8.2e-007 4.04 1000 Water 25.7 360 1000 Soil 74.2 720 1000 Sediment 0.0724 3.24e+003 0 Persistence Time: 682 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight