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Threonyllysyltyrosylglycine
CC(C(C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(cc1)O)C(=O)NCC(=O)O)N)O
InChI=1S/C21H33N5O7/c1-12(27)18(23)21(33)25-15(4-2-3-9-22)20(32)26-16(19(31)24-11-17(29)30)10-13-5-7-14(28)8-6-13/h5-8,12,15-16,18,27-28H,2-4,9-11,22-23H2,1H3,(H,24,31)(H,25,33)(H,26,32)(H,29,30)
NZUUAFHLUSLRAQ-UHFFFAOYSA-N
CSID:16708471, http://www.chemspider.com/Chemical-Structure.16708471.html (accessed 15:08, Aug 7, 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) = -1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 861.73 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-026 (Modified Grain method) Subcooled liquid VP: 4.46E-022 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): 2855 log Kow used: -1.32 (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 Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-034 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.877E-029 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.32 (KowWin est) Log Kaw used: -32.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8650 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5584 (weeks-months) Biowin4 (Primary Survey Model) : 4.3622 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1962 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2292 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): 5.95E-020 Pa (4.46E-022 mm Hg) Log Koa (Koawin est ): 30.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E+013 Octanol/air (Koa) model: 2.39E+018 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 = 182.3755 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.704 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 : 2368 Log Koc: 3.374 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: -1.32 (estimated) Volatilization from Water: Henry LC: 1.2E-034 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.055E+031 hours (4.396E+029 days) Half-Life from Model Lake : 1.151E+032 hours (4.795E+030 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 1.07e-011 1.41 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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