1-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
Cn1c(=O)c2c([nH]c(=O)[nH]2)[nH]c1=O
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
QFDRTQONISXGJA-UHFFFAOYSA-N
CSID:62926, http://www.chemspider.com/Chemical-Structure.62926.html (accessed 15:51, Mar 28, 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) = -1.25 Log Kow (Exper. database match) = -0.57 Exper. Ref: Gaspari,F & Bonati,M (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.22 (Adapted Stein & Brown method) Melting Pt (deg C): 195.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-009 (Modified Grain method) Subcooled liquid VP: 2.18E-007 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): 8076 log Kow used: -0.57 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 5000 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5267e+005 mg/L Wat Sol (Exper. database match) = 5000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.030E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6608 Biowin2 (Non-Linear Model) : 0.6040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7967 (weeks ) Biowin4 (Primary Survey Model) : 3.5850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1707 Biowin6 (MITI Non-Linear Model): 0.0622 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 2.91E-005 Pa (2.18E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.103 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.788 Mackay model : 0.892 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.8736 E-12 cm3/molecule-sec Half-Life = 0.831 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.970 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.57 (expkow database) Volatilization from Water: Henry LC: 1.03E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.673E+009 hours (3.197E+008 days) Half-Life from Model Lake : 8.371E+010 hours (3.488E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.53e-005 17.7 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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