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Asparaginylalanylglutaminylglutamine
CC(C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC(=O)N)N
InChI=1S/C17H29N7O8/c1-7(22-15(29)8(18)6-13(21)27)14(28)23-9(2-4-11(19)25)16(30)24-10(17(31)32)3-5-12(20)26/h7-10H,2-6,18H2,1H3,(H2,19,25)(H2,20,26)(H2,21,27)(H,22,29)(H,23,28)(H,24,30)(H,31,32)
UZALCVMSWBOZSP-UHFFFAOYSA-N
CSID:16592161, http://www.chemspider.com/Chemical-Structure.16592161.html (accessed 06:20, Jun 1, 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) = -7.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 995.02 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-025 (Modified Grain method) Subcooled liquid VP: 1.2E-021 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: -7.08 (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 : 1.01E-041 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.421E-031 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.08 (KowWin est) Log Kaw used: -39.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 32.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 2.0162 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2476 (months ) Biowin4 (Primary Survey Model) : 4.8463 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3643 Biowin6 (MITI Non-Linear Model): 0.0570 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8201 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): 1.6E-019 Pa (1.2E-021 mm Hg) Log Koa (Koawin est ): 32.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+013 Octanol/air (Koa) model: 4.94E+019 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 = 141.1056 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.910 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 : 3.884E+004 Log Koc: 4.589 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: -7.08 (estimated) Volatilization from Water: Henry LC: 1.01E-041 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.243E+038 hours (5.177E+036 days) Half-Life from Model Lake : 1.356E+039 hours (5.648E+037 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 2.76e-019 1.82 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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