- 1 of 2 defined stereocentres
Glycyl-3-(4H-imidazol-4-yl)-L-alanine
C1=NC=NC1C[C@@H](C(=O)O)NC(=O)CN
InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-6H,1-2,9H2,(H,12,13)(H,14,15)/t5?,6-/m0/s1
RXAOVSDTBKWPLP-GDVGLLTNSA-N
CSID:125961, http://www.chemspider.com/Chemical-Structure.125961.html (accessed 18:20, Apr 19, 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) = -0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.77 (Adapted Stein & Brown method) Melting Pt (deg C): 301.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-010 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 6652 log Kow used: -0.65 (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 : 2.52E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.136E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.65 (KowWin est) Log Kaw used: -14.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0832 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0650 (weeks ) Biowin4 (Primary Survey Model) : 4.1758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5074 Biowin6 (MITI Non-Linear Model): 0.1834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6368 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): 2.81E-005 Pa (2.11E-007 mm Hg) Log Koa (Koawin est ): 14.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 53.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.794 Mackay model : 0.895 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.9324 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.735 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.844 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.17 Log Koc: 1.604 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: -0.65 (estimated) Volatilization from Water: Henry LC: 2.52E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.385E+013 hours (1.41E+012 days) Half-Life from Model Lake : 3.692E+014 hours (1.538E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 6.34e-009 5.47 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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