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Ethyl {8-[(2,6-dimethyl-4-morpholinyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetate
CCOC(=O)Cn1c(nc2c1c(=O)n(c(=O)n2C)C)CN3CC(OC(C3)C)C
InChI=1S/C18H27N5O5/c1-6-27-14(24)10-23-13(9-22-7-11(2)28-12(3)8-22)19-16-15(23)17(25)21(5)18(26)20(16)4/h11-12H,6-10H2,1-5H3
LZBHZRCIZJRQGZ-UHFFFAOYSA-N
CSID:3809410, http://www.chemspider.com/Chemical-Structure.3809410.html (accessed 14:59, Jun 16, 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) = 0.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.15 (Adapted Stein & Brown method) Melting Pt (deg C): 260.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 6.1E-011 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): 154.1 log Kow used: 0.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9960.7 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 : 7.47E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.409E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.03 (KowWin est) Log Kaw used: -16.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1818 Biowin2 (Non-Linear Model) : 0.0155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2064 (months ) Biowin4 (Primary Survey Model) : 3.2113 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0885 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8385 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): 8.13E-009 Pa (6.1E-011 mm Hg) Log Koa (Koawin est ): 16.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 369 Octanol/air (Koa) model: 8.61E+003 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 = 165.5669 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.03 (estimated) Volatilization from Water: Henry LC: 7.47E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.555E+015 hours (6.478E+013 days) Half-Life from Model Lake : 1.696E+016 hours (7.067E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.24e-007 1.55 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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