Try beta.chemspider
- 2 of 2 defined stereocentres
4-Azido-L-phenylalanyl-L-alanylglycylglycine
C[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)N=[N+]=[N-])N
InChI=1S/C16H21N7O5/c1-9(15(27)20-7-13(24)19-8-14(25)26)21-16(28)12(17)6-10-2-4-11(5-3-10)22-23-18/h2-5,9,12H,6-8,17H2,1H3,(H,19,24)(H,20,27)(H,21,28)(H,25,26)/t9-,12-/m0/s1
OGBPOGVNLAIGLD-CABZTGNLSA-N
CSID:4589439, http://www.chemspider.com/Chemical-Structure.4589439.html (accessed 21:24, Apr 29, 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) = -7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 926.53 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-023 (Modified Grain method) Subcooled liquid VP: 1.02E-019 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: -7.55 (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 : 2.69E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.033E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.55 (KowWin est) Log Kaw used: -28.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4724 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4836 (weeks-months) Biowin4 (Primary Survey Model) : 4.2582 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1049 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8040 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): 1.36E-017 Pa (1.02E-019 mm Hg) Log Koa (Koawin est ): 21.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E+011 Octanol/air (Koa) model: 6.3E+008 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 = 72.4663 E-12 cm3/molecule-sec Half-Life = 0.148 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.771 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 : 53.48 Log Koc: 1.728 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: -7.55 (estimated) Volatilization from Water: Henry LC: 2.69E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.311E+027 hours (1.796E+026 days) Half-Life from Model Lake : 4.703E+028 hours (1.96E+027 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 1.04e-010 3.54 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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