- 1 of 1 defined stereocentres
Methyl N~2~-acetyl-L-lysinate
CC(=O)N[C@@H](CCCCN)C(=O)OC
InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
HHOLXTXLQMKUGJ-QMMMGPOBSA-N
CSID:2006541, http://www.chemspider.com/Chemical-Structure.2006541.html (accessed 05:31, Apr 19, 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) = -0.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.96 (Adapted Stein & Brown method) Melting Pt (deg C): 129.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-005 (Modified Grain method) Subcooled liquid VP: 0.000112 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): 3317 log Kow used: -0.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.023E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.24 (KowWin est) Log Kaw used: -10.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1894 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8627 (weeks ) Biowin4 (Primary Survey Model) : 4.0336 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7619 Biowin6 (MITI Non-Linear Model): 0.8008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3963 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0149 Pa (0.000112 mm Hg) Log Koa (Koawin est ): 10.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000201 Octanol/air (Koa) model: 0.00927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0072 Mackay model : 0.0158 Octanol/air (Koa) model: 0.426 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.7756 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.867 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.02 Log Koc: 1.771 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.561E-003 L/mol-sec Kb Half-Life at pH 8: 14.070 years Kb Half-Life at pH 7: 140.699 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.24 (estimated) Volatilization from Water: Henry LC: 3.73E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+009 hours (9.301E+007 days) Half-Life from Model Lake : 2.435E+010 hours (1.015E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.83e-006 5.73 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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