- 2 of 2 defined stereocentres
N~6~-L-Methionyl-L-lysine
CSCC[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)N
InChI=1S/C11H23N3O3S/c1-18-7-5-8(12)10(15)14-6-3-2-4-9(13)11(16)17/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
QNAISRNXSIMUNW-IUCAKERBSA-N
CSID:168696, http://www.chemspider.com/Chemical-Structure.168696.html (accessed 11:38, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.40 (Adapted Stein & Brown method) Melting Pt (deg C): 308.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.35E-012 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 3202 log Kow used: -3.12 (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 Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.49E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.066E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.12 (KowWin est) Log Kaw used: -17.736 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2060 Biowin2 (Non-Linear Model) : 0.9903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9455 (weeks ) Biowin4 (Primary Survey Model) : 4.1251 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4568 Biowin6 (MITI Non-Linear Model): 0.1633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5542 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): 1.88E-006 Pa (1.41E-008 mm Hg) Log Koa (Koawin est ): 14.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6 Octanol/air (Koa) model: 101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4588 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 158.6 Log Koc: 2.200 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: -3.12 (estimated) Volatilization from Water: Henry LC: 4.49E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.172E+016 hours (9.049E+014 days) Half-Life from Model Lake : 2.369E+017 hours (9.871E+015 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 1.61e-010 2.41 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight