Try beta.chemspider
- 3 of 3 defined stereocentres
Methyl L-alpha-glutamyl-S-[(2R)-2-hydroxypropanoyl]-L-cysteinylglycinate
C[C@H](C(=O)SC[C@@H](C(=O)NCC(=O)OC)NC(=O)[C@H](CCC(=O)O)N)O
InChI=1S/C14H23N3O8S/c1-7(18)14(24)26-6-9(13(23)16-5-11(21)25-2)17-12(22)8(15)3-4-10(19)20/h7-9,18H,3-6,15H2,1-2H3,(H,16,23)(H,17,22)(H,19,20)/t7-,8+,9+/m1/s1
DWWUEEQNZSDZMN-VGMNWLOBSA-N
CSID:2299927, http://www.chemspider.com/Chemical-Structure.2299927.html (accessed 20:00, Apr 26, 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) = -3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.23 (Adapted Stein & Brown method) Melting Pt (deg C): 335.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7E-020 (Modified Grain method) Subcooled liquid VP: 1.56E-016 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): 2.077e+005 log Kow used: -3.63 (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 Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.171E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.63 (KowWin est) Log Kaw used: -20.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5400 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9106 (weeks ) Biowin4 (Primary Survey Model) : 4.4783 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5608 Biowin6 (MITI Non-Linear Model): 0.2138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1837 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): 2.08E-014 Pa (1.56E-016 mm Hg) Log Koa (Koawin est ): 16.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E+008 Octanol/air (Koa) model: 1.82E+004 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 = 84.9456 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.511 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.217E-001 L/mol-sec Kb Half-Life at pH 8: 36.181 days Kb Half-Life at pH 7: 0.991 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.63 (estimated) Volatilization from Water: Henry LC: 7.71E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.506E+019 hours (6.276E+017 days) Half-Life from Model Lake : 1.643E+020 hours (6.846E+018 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 2.98e-005 3.02 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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