Try beta.chemspider
- 2 of 2 defined stereocentres
L-alpha-Glutamyl-S-glycoloyl-L-cysteinylglycine
C(CC(=O)O)[C@@H](C(=O)N[C@@H](CSC(=O)CO)C(=O)NCC(=O)O)N
InChI=1S/C12H19N3O8S/c13-6(1-2-8(17)18)11(22)15-7(5-24-10(21)4-16)12(23)14-3-9(19)20/h6-7,16H,1-5,13H2,(H,14,23)(H,15,22)(H,17,18)(H,19,20)/t6-,7-/m0/s1
PALDSRDFVCTDNW-BQBZGAKWSA-N
CSID:4954646, http://www.chemspider.com/Chemical-Structure.4954646.html (accessed 06:40, 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) = -5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 725.43 (Adapted Stein & Brown method) Melting Pt (deg C): 339.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-021 (Modified Grain method) Subcooled liquid VP: 1.41E-017 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): 1e+006 log Kow used: -5.00 (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 : 1.81E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.779E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.00 (KowWin est) Log Kaw used: -23.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4518 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1970 (weeks ) Biowin4 (Primary Survey Model) : 4.6753 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5809 Biowin6 (MITI Non-Linear Model): 0.2119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1822 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): 1.88E-015 Pa (1.41E-017 mm Hg) Log Koa (Koawin est ): 18.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+009 Octanol/air (Koa) model: 3.32E+005 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 = 83.7618 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.532 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]: 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: -5.00 (estimated) Volatilization from Water: Henry LC: 1.81E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.183E+021 hours (2.576E+020 days) Half-Life from Model Lake : 6.745E+022 hours (2.81E+021 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 7.98e-007 3.06 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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