Ethyl 4-{[7-(2,5-dimethylbenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)Cc2nc3c(n2Cc4cc(ccc4C)C)c(=O)n(c(=O)n3C)C
InChI=1S/C24H32N6O4/c1-6-34-24(33)29-11-9-28(10-12-29)15-19-25-21-20(22(31)27(5)23(32)26(21)4)30(19)14-18-13-16(2)7-8-17(18)3/h7-8,13H,6,9-12,14-15H2,1-5H3
FUZDJVGQYUNEFY-UHFFFAOYSA-N
CSID:580711, http://www.chemspider.com/Chemical-Structure.580711.html (accessed 15:51, Apr 19, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.85 (Adapted Stein & Brown method) Melting Pt (deg C): 302.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-016 (Modified Grain method) Subcooled liquid VP: 2.59E-013 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): 5.009 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5021 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 : 3.88E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.511E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -18.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5081 Biowin2 (Non-Linear Model) : 0.0240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7125 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9403 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6844 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9761 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): 3.45E-011 Pa (2.59E-013 mm Hg) Log Koa (Koawin est ): 21.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69E+004 Octanol/air (Koa) model: 8.91E+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 = 175.4635 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 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 : 3031 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 = 1.424 (BCF = 26.56) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 3.88E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.266E+017 hours (1.361E+016 days) Half-Life from Model Lake : 3.563E+018 hours (1.485E+017 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 7.36e-008 1.46 1000 Water 8.84 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 0.139 3.89e+004 0 Persistence Time: 5.69e+003 hr
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