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Tyrosylglycylleucylphenylalanine
CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)CNC(=O)C(Cc2ccc(cc2)O)N
InChI=1S/C26H34N4O6/c1-16(2)12-21(25(34)30-22(26(35)36)14-17-6-4-3-5-7-17)29-23(32)15-28-24(33)20(27)13-18-8-10-19(31)11-9-18/h3-11,16,20-22,31H,12-15,27H2,1-2H3,(H,28,33)(H,29,32)(H,30,34)(H,35,36)
JMEQPUQYEDILLR-UHFFFAOYSA-N
CSID:16722682, http://www.chemspider.com/Chemical-Structure.16722682.html (accessed 19:07, Apr 26, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 863.81 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-023 (Modified Grain method) Subcooled liquid VP: 1.12E-019 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): 75.03 log Kow used: 1.84 (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 Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.906E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -25.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.7204 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2525 (weeks-months) Biowin4 (Primary Survey Model) : 4.0811 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2530 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0776 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): 1.49E-017 Pa (1.12E-019 mm Hg) Log Koa (Koawin est ): 26.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+011 Octanol/air (Koa) model: 2.13E+014 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 = 129.7917 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.989 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 : 6.544E+005 Log Koc: 5.816 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: 1.84 (estimated) Volatilization from Water: Henry LC: 1.95E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.704E+023 hours (2.793E+022 days) Half-Life from Model Lake : 7.314E+024 hours (3.047E+023 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 5.02e-007 1.98 1000 Water 26.1 900 1000 Soil 73.8 1.8e+003 1000 Sediment 0.0849 8.1e+003 0 Persistence Time: 1.34e+003 hr
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