Try beta.chemspider
- 2 of 2 defined stereocentres
4-(4-Amino-6-{[(1R)-1-(2-naphthyl)ethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine
C[C@H](c1ccc2ccccc2c1)Nc3nc(nc(n3)N)c4ccc(cc4)C[C@@H](C(=O)O)N
InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20+/m1/s1
UXYOCRLZKBFANG-VLIAUNLRSA-N
CSID:17611015, http://www.chemspider.com/Chemical-Structure.17611015.html (accessed 12:45, Apr 24, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.64 (Adapted Stein & Brown method) Melting Pt (deg C): 342.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-018 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 0.5933 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Aromatic Amines-acid Triazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.756E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -18.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.784 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3668 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0507 (months ) Biowin4 (Primary Survey Model) : 3.3156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5721 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8176 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): 1.59E-012 Pa (1.19E-014 mm Hg) Log Koa (Koawin est ): 19.784 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89E+006 Octanol/air (Koa) model: 1.49E+007 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 = 113.1816 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 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 : 1.884E+005 Log Koc: 5.275 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: 1.72 (estimated) Volatilization from Water: Henry LC: 2.11E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.744E+016 hours (2.393E+015 days) Half-Life from Model Lake : 6.266E+017 hours (2.611E+016 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 3.94e-005 2.27 1000 Water 29.6 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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