Try beta.chemspider
alpha-Glutamylserylserylserine
C(CC(=O)O)C(C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O)N
InChI=1S/C14H24N4O10/c15-6(1-2-10(22)23)11(24)16-7(3-19)12(25)17-8(4-20)13(26)18-9(5-21)14(27)28/h6-9,19-21H,1-5,15H2,(H,16,24)(H,17,25)(H,18,26)(H,22,23)(H,27,28)
ZXUSHSUATNZPLZ-UHFFFAOYSA-N
CSID:16622279, http://www.chemspider.com/Chemical-Structure.16622279.html (accessed 03:19, Jul 2, 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) = -4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 861.86 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-027 (Modified Grain method) Subcooled liquid VP: 5.65E-024 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: -4.91 (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 : 7.87E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.911E-034 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.91 (KowWin est) Log Kaw used: -31.492 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.9590 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3677 (days-weeks ) Biowin4 (Primary Survey Model) : 5.0776 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8006 Biowin6 (MITI Non-Linear Model): 0.5349 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4519 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): 7.53E-022 Pa (5.65E-024 mm Hg) Log Koa (Koawin est ): 26.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E+015 Octanol/air (Koa) model: 9.38E+013 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 = 112.4775 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.141 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: -4.91 (estimated) Volatilization from Water: Henry LC: 7.87E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.503E+030 hours (6.264E+028 days) Half-Life from Model Lake : 1.64E+031 hours (6.834E+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 1.39e-008 2.28 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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