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Methyl tyrosylisoleucylalanylglycinate
CCC(C)C(C(=O)NC(C)C(=O)NCC(=O)OC)NC(=O)C(Cc1ccc(cc1)O)N
InChI=1S/C21H32N4O6/c1-5-12(2)18(21(30)24-13(3)19(28)23-11-17(27)31-4)25-20(29)16(22)10-14-6-8-15(26)9-7-14/h6-9,12-13,16,18,26H,5,10-11,22H2,1-4H3,(H,23,28)(H,24,30)(H,25,29)
XMZGKXDUNBTSJW-UHFFFAOYSA-N
CSID:3066161, http://www.chemspider.com/Chemical-Structure.3066161.html (accessed 18:36, May 21, 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) = 0.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.06 (Adapted Stein & Brown method) Melting Pt (deg C): 312.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-018 (Modified Grain method) Subcooled liquid VP: 3.26E-015 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): 2597 log Kow used: 0.50 (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 Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.313E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.50 (KowWin est) Log Kaw used: -21.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6687 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2181 (months ) Biowin4 (Primary Survey Model) : 4.0776 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1096 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8709 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): 4.35E-013 Pa (3.26E-015 mm Hg) Log Koa (Koawin est ): 22.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E+006 Octanol/air (Koa) model: 2.46E+009 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 = 124.5573 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8.885E+004 Log Koc: 4.949 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.217E-001 L/mol-sec Kb Half-Life at pH 8: 36.181 days Kb Half-Life at pH 7: 0.991 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.50 (estimated) Volatilization from Water: Henry LC: 7.72E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.585E+020 hours (6.602E+018 days) Half-Life from Model Lake : 1.729E+021 hours (7.202E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 5.82e-008 2.06 1000 Water 47.3 1.44e+003 1000 Soil 52.6 2.88e+003 1000 Sediment 0.0948 1.3e+004 0 Persistence Time: 1.21e+003 hr
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