Try beta.chemspider
8-{[2-(4-Methoxyphenyl)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)NCCc3ccc(cc3)OC
InChI=1S/C16H19N5O3/c1-20-13-12(14(22)21(2)16(20)23)18-15(19-13)17-9-8-10-4-6-11(24-3)7-5-10/h4-7H,8-9H2,1-3H3,(H2,17,18,19)
GWABTQTVGUQBOF-UHFFFAOYSA-N
CSID:1232659, http://www.chemspider.com/Chemical-Structure.1232659.html (accessed 00:00, Jul 7, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 611.35 (Adapted Stein & Brown method) Melting Pt (deg C): 264.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-014 (Modified Grain method) Subcooled liquid VP: 3.73E-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): 138.2 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.126 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.25E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.763E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -15.472 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5436 Biowin2 (Non-Linear Model) : 0.3209 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2034 (months ) Biowin4 (Primary Survey Model) : 3.2728 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2023 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0200 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): 4.97E-009 Pa (3.73E-011 mm Hg) Log Koa (Koawin est ): 17.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 603 Octanol/air (Koa) model: 8.75E+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 = 76.9764 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.667 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 : 72.79 Log Koc: 1.862 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 = 0.901 (BCF = 7.956) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 8.25E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.288E+014 hours (5.366E+012 days) Half-Life from Model Lake : 1.405E+015 hours (5.854E+013 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 2.49e-006 3.34 1000 Water 21.5 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.97e+003 hr
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