Try beta.chemspider
- 3 of 3 defined stereocentres
L-alpha-Glutamyl-L-glutaminyl-L-tyrosine
O=C(O)CC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(O)cc1)CCC(=O)N
InChI=1S/C19H26N4O8/c20-12(5-8-16(26)27)17(28)22-13(6-7-15(21)25)18(29)23-14(19(30)31)9-10-1-3-11(24)4-2-10/h1-4,12-14,24H,5-9,20H2,(H2,21,25)(H,22,28)(H,23,29)(H,26,27)(H,30,31)/t12-,13-,14-/m0/s1
HUFCEIHAFNVSNR-IHRRRGAJSA-N
CSID:8472341, http://www.chemspider.com/Chemical-Structure.8472341.html (accessed 03:24, May 13, 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) = -2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 849.49 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-023 (Modified Grain method) Subcooled liquid VP: 3.01E-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): 7.866e+004 log Kow used: -2.79 (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 Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.305E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.79 (KowWin est) Log Kaw used: -30.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6390 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8028 (weeks ) Biowin4 (Primary Survey Model) : 4.6170 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2703 Biowin6 (MITI Non-Linear Model): 0.0382 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1331 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): 4.01E-017 Pa (3.01E-019 mm Hg) Log Koa (Koawin est ): 28.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E+010 Octanol/air (Koa) model: 3.15E+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 = 128.6606 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.812E+004 Log Koc: 4.581 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: -2.79 (estimated) Volatilization from Water: Henry LC: 3.09E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.967E+029 hours (1.653E+028 days) Half-Life from Model Lake : 4.328E+030 hours (1.803E+029 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 6.84e-013 2 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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