- 1 of 1 defined stereocentres
N~6~-Methyl-L-lysine
CNCCCC[C@@H](C(=O)O)N
InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
PQNASZJZHFPQLE-LURJTMIESA-N
CSID:144469, http://www.chemspider.com/Chemical-Structure.144469.html (accessed 23:10, Dec 11, 2023)
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) = -2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.39 (Adapted Stein & Brown method) Melting Pt (deg C): 299.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-010 (Modified Grain method) Subcooled liquid VP: 5.39E-007 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): 8.285e+004 log Kow used: -2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7688e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.188E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.52 (KowWin est) Log Kaw used: -10.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0516 Biowin2 (Non-Linear Model) : 0.9733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2586 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0887 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6306 Biowin6 (MITI Non-Linear Model): 0.5259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2360 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): 7.19E-005 Pa (5.39E-007 mm Hg) Log Koa (Koawin est ): 7.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0417 Octanol/air (Koa) model: 2.3E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.601 Mackay model : 0.77 Octanol/air (Koa) model: 0.00183 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.3517 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.685 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.96 Log Koc: 1.254 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.52 (estimated) Volatilization from Water: Henry LC: 7.89E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.393E+008 hours (3.914E+007 days) Half-Life from Model Lake : 1.025E+010 hours (4.269E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000131 2.19 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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