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7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CCOCCn1c2c(=O)[nH]c(=O)n(c2nc1NCc3ccc(cc3)OC)C
InChI=1S/C18H23N5O4/c1-4-27-10-9-23-14-15(22(2)18(25)21-16(14)24)20-17(23)19-11-12-5-7-13(26-3)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,19,20)(H,21,24,25)
YIRHDZOUSDGRDS-UHFFFAOYSA-N
CSID:2408067, http://www.chemspider.com/Chemical-Structure.2408067.html (accessed 21:07, Apr 23, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 671.44 (Adapted Stein & Brown method) Melting Pt (deg C): 292.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-015 (Modified Grain method) Subcooled liquid VP: 9.66E-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): 119.7 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.187E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -16.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1206 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1722 (months ) Biowin4 (Primary Survey Model) : 3.2680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2331 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0708 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): 1.29E-010 Pa (9.66E-013 mm Hg) Log Koa (Koawin est ): 18.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+004 Octanol/air (Koa) model: 3.33E+005 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 = 89.7223 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.431 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 : 34.65 Log Koc: 1.540 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.717 (BCF = 5.214) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 1.25E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.051E+014 hours (3.771E+013 days) Half-Life from Model Lake : 9.874E+015 hours (4.114E+014 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 1.94e-005 2.86 1000 Water 26.8 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 0.0889 1.3e+004 0 Persistence Time: 1.75e+003 hr
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