- 2 of 3 defined stereocentres
L-gamma-Glutamyl-S-{hydroxy[(4-nitrobenzyl)oxy]methyl}-L-cysteinylglycine
c1cc(ccc1COC(O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI=1S/C18H24N4O10S/c19-12(17(27)28)5-6-14(23)21-13(16(26)20-7-15(24)25)9-33-18(29)32-8-10-1-3-11(4-2-10)22(30)31/h1-4,12-13,18,29H,5-9,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/t12-,13-,18?/m0/s1
QYFGPQQSJQOGEO-TVJRNMROSA-N
CSID:4450641, http://www.chemspider.com/Chemical-Structure.4450641.html (accessed 17:32, 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) = -5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 843.90 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.43E-025 (Modified Grain method) Subcooled liquid VP: 1.76E-021 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): 2931 log Kow used: -5.04 (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 : 2.00E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.521E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.04 (KowWin est) Log Kaw used: -31.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7408 Biowin2 (Non-Linear Model) : 0.2751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7467 (weeks-months) Biowin4 (Primary Survey Model) : 4.3796 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0944 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8700 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): 2.35E-019 Pa (1.76E-021 mm Hg) Log Koa (Koawin est ): 26.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28E+013 Octanol/air (Koa) model: 2.74E+013 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 = 424.8588 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.126 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 49.84 Log Koc: 1.698 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: -5.04 (estimated) Volatilization from Water: Henry LC: 2E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.47E+029 hours (2.696E+028 days) Half-Life from Model Lake : 7.058E+030 hours (2.941E+029 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 4.51e-011 0.604 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