- 2 of 2 defined stereocentres
L-gamma-Glutamyl-S-[hydroxy(methyl)carbamoyl]-L-cysteinylglycine
CN(C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t6-,7-/m0/s1
RITFSVQFPRZDHQ-BQBZGAKWSA-N
CSID:112646, http://www.chemspider.com/Chemical-Structure.112646.html (accessed 18:01, Mar 28, 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) = -6.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 767.02 (Adapted Stein & Brown method) Melting Pt (deg C): 345.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-022 (Modified Grain method) Subcooled liquid VP: 6.15E-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): 3.404e+005 log Kow used: -6.21 (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 : 6.34E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.985E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.21 (KowWin est) Log Kaw used: -26.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2860 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0038 (weeks ) Biowin4 (Primary Survey Model) : 4.5242 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3261 Biowin6 (MITI Non-Linear Model): 0.0407 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0561 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): 8.2E-017 Pa (6.15E-019 mm Hg) Log Koa (Koawin est ): 20.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.66E+010 Octanol/air (Koa) model: 5.83E+007 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 = 92.6276 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.386 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 : 73.09 Log Koc: 1.864 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: -6.21 (estimated) Volatilization from Water: Henry LC: 6.34E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.801E+025 hours (7.505E+023 days) Half-Life from Model Lake : 1.965E+026 hours (8.187E+024 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 6.67e-009 2.77 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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