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1,3,7-Trimethyl-8-{[2-(2-propylphenoxy)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
CCCc1ccccc1OCCNc2nc3c(n2C)c(=O)n(c(=O)n3C)C
InChI=1S/C19H25N5O3/c1-5-8-13-9-6-7-10-14(13)27-12-11-20-18-21-16-15(22(18)2)17(25)24(4)19(26)23(16)3/h6-7,9-10H,5,8,11-12H2,1-4H3,(H,20,21)
MXZGLMMIFOXWDY-UHFFFAOYSA-N
CSID:2161877, http://www.chemspider.com/Chemical-Structure.2161877.html (accessed 14:06, May 11, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.76 (Adapted Stein & Brown method) Melting Pt (deg C): 262.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-013 (Modified Grain method) Subcooled liquid VP: 4.91E-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): 3.805 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82266 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.580E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -13.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5235 Biowin2 (Non-Linear Model) : 0.2063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1104 (months ) Biowin4 (Primary Survey Model) : 3.2120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2283 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0075 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): 6.55E-009 Pa (4.91E-011 mm Hg) Log Koa (Koawin est ): 17.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 458 Octanol/air (Koa) model: 7.89E+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 = 104.3243 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.230 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 : 426.6 Log Koc: 2.630 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 = 2.078 (BCF = 119.8) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 3.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.64E+012 hours (1.517E+011 days) Half-Life from Model Lake : 3.971E+013 hours (1.655E+012 days) Removal In Wastewater Treatment: Total removal: 15.79 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 4.86e-005 2.46 1000 Water 9.02 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.02 1.3e+004 0 Persistence Time: 2.85e+003 hr
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