8-(Diethylamino)-7-ethyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CCn1c2c(nc1N(CC)CC)n(c(=O)n(c2=O)C)C
InChI=1S/C13H21N5O2/c1-6-17(7-2)12-14-10-9(18(12)8-3)11(19)16(5)13(20)15(10)4/h6-8H2,1-5H3
IFKONSNZKOONAJ-UHFFFAOYSA-N
CSID:730304, http://www.chemspider.com/Chemical-Structure.730304.html (accessed 13:20, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.14 (Adapted Stein & Brown method) Melting Pt (deg C): 212.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-010 (Modified Grain method) Subcooled liquid VP: 2.72E-008 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): 153.9 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 170.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.568E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -10.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4093 Biowin2 (Non-Linear Model) : 0.0399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3271 (weeks-months) Biowin4 (Primary Survey Model) : 3.1567 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0534 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5587 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): 3.63E-006 Pa (2.72E-008 mm Hg) Log Koa (Koawin est ): 12.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.827 Octanol/air (Koa) model: 1.06 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.9234 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.255 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.9 Log Koc: 1.299 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 = 1.123 (BCF = 13.26) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 1.33E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.357E+008 hours (3.066E+007 days) Half-Life from Model Lake : 8.026E+009 hours (3.344E+008 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 0.000528 4.51 1000 Water 17.5 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.59e+003 hr
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