Try beta.chemspider
Glycyl-alpha-glutamyl-alpha-aspartylglutamic acid
C(CC(=O)O)C(C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)CN
InChI=1S/C16H24N4O11/c17-6-10(21)18-7(1-3-11(22)23)14(28)20-9(5-13(26)27)15(29)19-8(16(30)31)2-4-12(24)25/h7-9H,1-6,17H2,(H,18,21)(H,19,29)(H,20,28)(H,22,23)(H,24,25)(H,26,27)(H,30,31)
RWDFVHPHSZMVRX-UHFFFAOYSA-N
CSID:16634015, http://www.chemspider.com/Chemical-Structure.16634015.html (accessed 22:57, Jun 15, 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) = -4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 903.37 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.86E-023 (Modified Grain method) Subcooled liquid VP: 4.54E-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): 3.797e+005 log Kow used: -4.34 (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 : 8.90E-037 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-028 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.34 (KowWin est) Log Kaw used: -34.439 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6091 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5285 (days-weeks ) Biowin4 (Primary Survey Model) : 5.4027 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6605 Biowin6 (MITI Non-Linear Model): 0.2262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2848 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): 6.05E-017 Pa (4.54E-019 mm Hg) Log Koa (Koawin est ): 30.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.96E+010 Octanol/air (Koa) model: 3.08E+017 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 = 78.4560 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.636 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 : 2.461E+004 Log Koc: 4.391 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: -4.34 (estimated) Volatilization from Water: Henry LC: 8.9E-037 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.393E+033 hours (5.804E+031 days) Half-Life from Model Lake : 1.52E+034 hours (6.332E+032 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 1.95e-016 3.27 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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