Try beta.chemspider
- 3 of 3 defined stereocentres
L-alpha-Glutamyl-L-cysteinyl-L-glutamic acid
O=C(N[C@H](C(=O)O)CCC(=O)O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)CS
InChI=1S/C13H21N3O8S/c14-6(1-3-9(17)18)11(21)16-8(5-25)12(22)15-7(13(23)24)2-4-10(19)20/h6-8,25H,1-5,14H2,(H,15,22)(H,16,21)(H,17,18)(H,19,20)(H,23,24)/t6-,7-,8-/m0/s1
PKYAVRMYTBBRLS-FXQIFTODSA-N
CSID:8325979, http://www.chemspider.com/Chemical-Structure.8325979.html (accessed 18:45, Apr 25, 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) = -2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 741.71 (Adapted Stein & Brown method) Melting Pt (deg C): 342.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-018 (Modified Grain method) Subcooled liquid VP: 1.26E-014 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): 5.161e+004 log Kow used: -2.82 (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 Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.979E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.82 (KowWin est) Log Kaw used: -25.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.764 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3591 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3706 (days-weeks ) Biowin4 (Primary Survey Model) : 4.9112 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5086 Biowin6 (MITI Non-Linear Model): 0.1561 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0703 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): 1.68E-012 Pa (1.26E-014 mm Hg) Log Koa (Koawin est ): 22.764 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+006 Octanol/air (Koa) model: 1.43E+010 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 = 133.4078 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.962 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 : 1079 Log Koc: 3.033 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: -2.82 (estimated) Volatilization from Water: Henry LC: 6.38E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.787E+024 hours (7.448E+022 days) Half-Life from Model Lake : 1.95E+025 hours (8.125E+023 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 4.79e-012 1.92 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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