- 1 of 1 defined stereocentres
N-(4-Azidobenzoyl)glycyl-L-lysine
c1cc(ccc1C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)N=[N+]=[N-]
InChI=1S/C15H20N6O4/c16-8-2-1-3-12(15(24)25)19-13(22)9-18-14(23)10-4-6-11(7-5-10)20-21-17/h4-7,12H,1-3,8-9,16H2,(H,18,23)(H,19,22)(H,24,25)/t12-/m0/s1
SJYLKXFFVRXBKG-LBPRGKRZSA-N
CSID:2300158, http://www.chemspider.com/Chemical-Structure.2300158.html (accessed 09:07, Apr 18, 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) = -6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 825.68 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-020 (Modified Grain method) Subcooled liquid VP: 6.45E-017 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): 1e+006 log Kow used: -6.58 (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 : 8.76E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.792E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.58 (KowWin est) Log Kaw used: -24.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2280 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7077 (weeks-months) Biowin4 (Primary Survey Model) : 4.1834 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3605 Biowin6 (MITI Non-Linear Model): 0.1038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7909 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): 8.6E-015 Pa (6.45E-017 mm Hg) Log Koa (Koawin est ): 17.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E+008 Octanol/air (Koa) model: 1.8E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9785 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -6.58 (estimated) Volatilization from Water: Henry LC: 8.76E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.249E+023 hours (5.205E+021 days) Half-Life from Model Lake : 1.363E+024 hours (5.678E+022 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 5.38e-009 4.43 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight