Phenylalanyltyrosylarginine
c1ccc(cc1)CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CCCNC(=N)N)C(=O)O)N
InChI=1S/C24H32N6O5/c25-18(13-15-5-2-1-3-6-15)21(32)30-20(14-16-8-10-17(31)11-9-16)22(33)29-19(23(34)35)7-4-12-28-24(26)27/h1-3,5-6,8-11,18-20,31H,4,7,12-14,25H2,(H,29,33)(H,30,32)(H,34,35)(H4,26,27,28)
VFDRDMOMHBJGKD-UHFFFAOYSA-N
CSID:16573750, http://www.chemspider.com/Chemical-Structure.16573750.html (accessed 19:27, Mar 28, 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 838.68 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-022 (Modified Grain method) Subcooled liquid VP: 6.34E-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): 101.9 log Kow used: 0.25 (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 : 1.54E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.759E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -29.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5169 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3377 (weeks-months) Biowin4 (Primary Survey Model) : 3.8959 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2387 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1587 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): 8.45E-017 Pa (6.34E-019 mm Hg) Log Koa (Koawin est ): 29.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E+010 Octanol/air (Koa) model: 6.93E+016 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 = 214.2224 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 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 : 2.28E+005 Log Koc: 5.358 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: 0.25 (estimated) Volatilization from Water: Henry LC: 1.54E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.369E+027 hours (3.487E+026 days) Half-Life from Model Lake : 9.13E+028 hours (3.804E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 9.45e-012 1.2 1000 Water 45.3 900 1000 Soil 54.6 1.8e+003 1000 Sediment 0.0884 8.1e+003 0 Persistence Time: 988 hr
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