- 2 of 2 defined stereocentres
L-Phenylalanyl-N-2-naphthyl-L-argininamide
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc2ccc3ccccc3c2)N
InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/t21-,22-/m0/s1
ZNHUFUZDUQRKBB-VXKWHMMOSA-N
CSID:391544, http://www.chemspider.com/Chemical-Structure.391544.html (accessed 21:13, Nov 30, 2023)
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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 730.39 (Adapted Stein & Brown method) Melting Pt (deg C): 320.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-017 (Modified Grain method) Subcooled liquid VP: 2.54E-014 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): 124.8 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.650E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -22.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2918 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0755 (months ) Biowin4 (Primary Survey Model) : 3.5940 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2400 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4249 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): 3.39E-012 Pa (2.54E-014 mm Hg) Log Koa (Koawin est ): 23.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E+005 Octanol/air (Koa) model: 5.14E+010 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 = 245.5591 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 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 : 9.298E+006 Log Koc: 6.968 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 = 0.291 (BCF = 1.953) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 2.28E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.426E+020 hours (2.261E+019 days) Half-Life from Model Lake : 5.92E+021 hours (2.467E+020 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 2.03e-009 1.05 1000 Water 38.8 1.44e+003 1000 Soil 61.1 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.38e+003 hr
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