Try beta.chemspider
- 2 of 2 defined stereocentres
S-(2-Amino-6-oxo-3,6-dihydro-7H-purin-7-yl)-L-cysteinyl-N-L-gamma-glutamylglycine
c1nc2c(n1SC[C@@H](C(=O)N(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)N)c(=O)nc([nH]2)N
InChI=1S/C15H20N8O7S/c16-6(14(29)30)1-2-8(24)22(3-9(25)26)13(28)7(17)4-31-23-5-19-11-10(23)12(27)21-15(18)20-11/h5-7H,1-4,16-17H2,(H,25,26)(H,29,30)(H3,18,20,21,27)/t6-,7-/m0/s1
ZKYZKSFUHCEERX-BQBZGAKWSA-N
CSID:140874, http://www.chemspider.com/Chemical-Structure.140874.html (accessed 09:37, 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) = -7.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 939.02 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-024 (Modified Grain method) Subcooled liquid VP: 4.57E-020 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): 7.322e+005 log Kow used: -7.16 (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 Imides-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-038 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.308E-030 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.16 (KowWin est) Log Kaw used: -35.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7495 Biowin2 (Non-Linear Model) : 0.1331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8336 (weeks ) Biowin4 (Primary Survey Model) : 3.9385 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2700 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9632 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): 6.09E-018 Pa (4.57E-020 mm Hg) Log Koa (Koawin est ): 28.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.92E+011 Octanol/air (Koa) model: 4.74E+015 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 = 202.7192 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 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 : 397.9 Log Koc: 2.600 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: -7.16 (estimated) Volatilization from Water: Henry LC: 8.75E-038 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.43E+034 hours (5.956E+032 days) Half-Life from Model Lake : 1.56E+035 hours (6.498E+033 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 1.28e-016 1.27 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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