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(2S)-2-({7-[(2R)-2-Hydroxy-3-(4-methylphenoxy)propyl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}amino)-3-phenylpropanoate
[O-]C(=O)[C@@H](Nc2nc1N(C(=O)NC(=O)c1n2C[C@@H](O)COc3ccc(cc3)C)C)Cc4ccccc4
InChI=1S/C25H27N5O6/c1-15-8-10-18(11-9-15)36-14-17(31)13-30-20-21(29(2)25(35)28-22(20)32)27-24(30)26-19(23(33)34)12-16-6-4-3-5-7-16/h3-11,17,19,31H,12-14H2,1-2H3,(H,26,27)(H,33,34)(H,28,32,35)/p-1/t17-,19+/m1/s1
KLWVTIAGALPKIH-MJGOQNOKSA-M
CSID:5375251, http://www.chemspider.com/Chemical-Structure.5375251.html (accessed 01:48, May 9, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 851.69 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-025 (Modified Grain method) Subcooled liquid VP: 9.67E-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): 3.55 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.907 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.457E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -23.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.347 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8796 Biowin2 (Non-Linear Model) : 0.7420 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3124 (weeks-months) Biowin4 (Primary Survey Model) : 3.4873 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3186 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4377 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): 1.29E-019 Pa (9.67E-022 mm Hg) Log Koa (Koawin est ): 26.347 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+013 Octanol/air (Koa) model: 5.46E+013 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 = 105.7813 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.213 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 : 56.89 Log Koc: 1.755 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: 2.75 (estimated) Volatilization from Water: Henry LC: 6.19E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.101E+022 hours (8.755E+020 days) Half-Life from Model Lake : 2.292E+023 hours (9.551E+021 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.00141 2.43 1000 Water 14.2 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.189 8.1e+003 0 Persistence Time: 1.71e+003 hr
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