Try beta.chemspider
alpha-Glutamylisoleucylasparaginylaspartic acid
CCC(C)C(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)N
InChI=1S/C19H31N5O10/c1-3-8(2)15(24-16(30)9(20)4-5-13(26)27)18(32)22-10(6-12(21)25)17(31)23-11(19(33)34)7-14(28)29/h8-11,15H,3-7,20H2,1-2H3,(H2,21,25)(H,22,32)(H,23,31)(H,24,30)(H,26,27)(H,28,29)(H,33,34)
UETJZSRGRMEZLK-UHFFFAOYSA-N
CSID:16619622, http://www.chemspider.com/Chemical-Structure.16619622.html (accessed 05:48, Jul 9, 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) = -4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 953.21 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-024 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 1.787e+005 log Kow used: -4.26 (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 : 4.25E-038 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.283E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.26 (KowWin est) Log Kaw used: -35.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 31.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7270 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0189 (weeks ) Biowin4 (Primary Survey Model) : 5.1632 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3338 Biowin6 (MITI Non-Linear Model): 0.0371 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5563 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): 2.43E-018 Pa (1.82E-020 mm Hg) Log Koa (Koawin est ): 31.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+012 Octanol/air (Koa) model: 7.76E+018 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 = 115.3695 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 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 : 1.241E+005 Log Koc: 5.094 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: -4.26 (estimated) Volatilization from Water: Henry LC: 4.25E-038 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.048E+034 hours (1.27E+033 days) Half-Life from Model Lake : 3.325E+035 hours (1.385E+034 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 1.55e-016 2.23 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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