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Ethyl 4-{[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)Cc2nc3c(n2CCCc4ccccc4)c(=O)[nH]c(=O)n3C
InChI=1S/C23H30N6O4/c1-3-33-23(32)28-14-12-27(13-15-28)16-18-24-20-19(21(30)25-22(31)26(20)2)29(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-16H2,1-2H3,(H,25,30,31)
KLMUJBYJLIRVRP-UHFFFAOYSA-N
CSID:2492242, http://www.chemspider.com/Chemical-Structure.2492242.html (accessed 14:40, May 13, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 745.49 (Adapted Stein & Brown method) Melting Pt (deg C): 327.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.81E-018 (Modified Grain method) Subcooled liquid VP: 9.95E-015 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): 11.61 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.963E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -18.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.422 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5882 Biowin2 (Non-Linear Model) : 0.0925 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8404 (months ) Biowin4 (Primary Survey Model) : 3.0339 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6107 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1881 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): 1.33E-012 Pa (9.95E-015 mm Hg) Log Koa (Koawin est ): 21.422 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E+006 Octanol/air (Koa) model: 6.49E+008 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 = 166.7504 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.770 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 : 3037 Log Koc: 3.482 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.175 (BCF = 14.96) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 2.55E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.895E+017 hours (2.04E+016 days) Half-Life from Model Lake : 5.34E+018 hours (2.225E+017 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 3.64e-006 1.54 1000 Water 15.4 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.32e+003 hr
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