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- 2 of 2 defined stereocentres
L-alpha-Aspartyl-L-lysine
C(CCN)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI=1S/C10H19N3O5/c11-4-2-1-3-7(10(17)18)13-9(16)6(12)5-8(14)15/h6-7H,1-5,11-12H2,(H,13,16)(H,14,15)(H,17,18)/t6-,7-/m0/s1
OAMLVOVXNKILLQ-BQBZGAKWSA-N
CSID:4932421, http://www.chemspider.com/Chemical-Structure.4932421.html (accessed 22:53, 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) = -2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.37 (Adapted Stein & Brown method) Melting Pt (deg C): 312.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-012 (Modified Grain method) Subcooled liquid VP: 3.07E-009 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): 1.627e+005 log Kow used: -2.59 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.846E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.59 (KowWin est) Log Kaw used: -21.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2863 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3457 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5339 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6361 Biowin6 (MITI Non-Linear Model): 0.3815 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7946 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): 4.09E-007 Pa (3.07E-009 mm Hg) Log Koa (Koawin est ): 18.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.33 Octanol/air (Koa) model: 6.55E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.1764 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.423 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 139.2 Log Koc: 2.144 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: -2.59 (estimated) Volatilization from Water: Henry LC: 2.36E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.01E+019 hours (1.671E+018 days) Half-Life from Model Lake : 4.375E+020 hours (1.823E+019 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 5.92e-013 2.85 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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