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Ethyl 1-[1,3-dimethyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]-4-piperidinecarboxylate
CCOC(=O)C1CCN(CC1)c2nc3c(n2Cc4cccc(c4)C)c(=O)n(c(=O)n3C)C
InChI=1S/C23H29N5O4/c1-5-32-21(30)17-9-11-27(12-10-17)22-24-19-18(20(29)26(4)23(31)25(19)3)28(22)14-16-8-6-7-15(2)13-16/h6-8,13,17H,5,9-12,14H2,1-4H3
XRJOQFWKXIABCY-UHFFFAOYSA-N
CSID:12266500, http://www.chemspider.com/Chemical-Structure.12266500.html (accessed 18:30, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.33 (Adapted Stein & Brown method) Melting Pt (deg C): 289.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-015 (Modified Grain method) Subcooled liquid VP: 1.49E-012 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): 0.2653 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.771E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -14.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5619 Biowin2 (Non-Linear Model) : 0.3103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0385 (months ) Biowin4 (Primary Survey Model) : 3.0860 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1759 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4811 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): 1.99E-010 Pa (1.49E-012 mm Hg) Log Koa (Koawin est ): 18.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+004 Octanol/air (Koa) model: 1.07E+006 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 = 78.5994 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.633 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 : 1244 Log Koc: 3.095 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.747E-003 L/mol-sec Kb Half-Life at pH 8: 12.575 years Kb Half-Life at pH 7: 125.745 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.740 (BCF = 549.8) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 1.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.439E+012 hours (3.1E+011 days) Half-Life from Model Lake : 8.115E+013 hours (3.381E+012 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.000911 3.27 1000 Water 7.79 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.17 1.3e+004 0 Persistence Time: 3.06e+003 hr
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