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Methyl {8-[(dibenzylamino)methyl]-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}acetate
Cn1c2c(c(=O)[nH]c1=O)n(c(n2)CN(Cc3ccccc3)Cc4ccccc4)CC(=O)OC
InChI=1S/C24H25N5O4/c1-27-22-21(23(31)26-24(27)32)29(16-20(30)33-2)19(25-22)15-28(13-17-9-5-3-6-10-17)14-18-11-7-4-8-12-18/h3-12H,13-16H2,1-2H3,(H,26,31,32)
CCACWSIHQQFNLX-UHFFFAOYSA-N
CSID:2491049, http://www.chemspider.com/Chemical-Structure.2491049.html (accessed 22:16, Apr 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 747.24 (Adapted Stein & Brown method) Melting Pt (deg C): 328.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-018 (Modified Grain method) Subcooled liquid VP: 8.92E-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): 16.82 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5493 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 : 1.38E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.166E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -17.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7596 Biowin2 (Non-Linear Model) : 0.8918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1397 (months ) Biowin4 (Primary Survey Model) : 3.1528 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3949 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7400 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): 1.19E-012 Pa (8.92E-015 mm Hg) Log Koa (Koawin est ): 19.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+006 Octanol/air (Koa) model: 8.69E+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 = 139.8135 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 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 : 2741 Log Koc: 3.438 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.070 (BCF = 11.75) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 1.38E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.975E+015 hours (3.74E+014 days) Half-Life from Model Lake : 9.791E+016 hours (4.08E+015 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 0.000233 1.84 1000 Water 17.5 1.44e+003 1000 Soil 82.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 2.18e+003 hr
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