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Arginylalanylglycine
CC(C(=O)NCC(=O)O)NC(=O)C(CCCNC(=N)N)N
InChI=1S/C11H22N6O4/c1-6(9(20)16-5-8(18)19)17-10(21)7(12)3-2-4-15-11(13)14/h6-7H,2-5,12H2,1H3,(H,16,20)(H,17,21)(H,18,19)(H4,13,14,15)
KWKQGHSSNHPGOW-UHFFFAOYSA-N
CSID:16568785, http://www.chemspider.com/Chemical-Structure.16568785.html (accessed 10:34, May 3, 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) = -3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.93 (Adapted Stein & Brown method) Melting Pt (deg C): 326.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.52E-015 (Modified Grain method) Subcooled liquid VP: 1.14E-011 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): 2.592e+005 log Kow used: -3.10 (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 : 1.71E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.937E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.10 (KowWin est) Log Kaw used: -23.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2504 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8117 (weeks ) Biowin4 (Primary Survey Model) : 4.2513 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3771 Biowin6 (MITI Non-Linear Model): 0.1148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2429 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): 1.52E-009 Pa (1.14E-011 mm Hg) Log Koa (Koawin est ): 20.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+003 Octanol/air (Koa) model: 2.79E+007 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 = 159.1092 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.807 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 : 47.96 Log Koc: 1.681 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: -3.10 (estimated) Volatilization from Water: Henry LC: 1.71E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.953E+021 hours (2.481E+020 days) Half-Life from Model Lake : 6.495E+022 hours (2.706E+021 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 8.45e-013 1.61 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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