Ethyl [8-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-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)CN3CCc4ccccc4C3
InChI=1S/C21H25N5O4/c1-4-30-17(27)13-26-16(12-25-10-9-14-7-5-6-8-15(14)11-25)22-19-18(26)20(28)24(3)21(29)23(19)2/h5-8H,4,9-13H2,1-3H3
WMHJTSSOXCWCNG-UHFFFAOYSA-N
CSID:4076047, http://www.chemspider.com/Chemical-Structure.4076047.html (accessed 13:28, Mar 29, 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) = 1.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.35 (Adapted Stein & Brown method) Melting Pt (deg C): 279.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.9E-015 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 134.6 log Kow used: 1.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.812 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 : 2.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.580E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.51 (KowWin est) Log Kaw used: -16.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5752 Biowin2 (Non-Linear Model) : 0.4012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1004 (months ) Biowin4 (Primary Survey Model) : 3.1265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2675 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8918 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): 7.6E-010 Pa (5.7E-012 mm Hg) Log Koa (Koawin est ): 17.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E+003 Octanol/air (Koa) model: 8E+004 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 = 141.1745 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.909 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 : 306.6 Log Koc: 2.487 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 = 0.459 (BCF = 2.879) log Kow used: 1.51 (estimated) Volatilization from Water: Henry LC: 2.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.887E+014 hours (2.036E+013 days) Half-Life from Model Lake : 5.332E+015 hours (2.222E+014 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 6.86e-006 1.82 1000 Water 34.4 1.44e+003 1000 Soil 65.5 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.5e+003 hr
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