7-Methyl-3,7-dihydro-1H-purine-2,6-dione
Cn1cnc2c1c(=O)[nH]c(=O)[nH]2
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
PFWLFWPASULGAN-UHFFFAOYSA-N
CSID:61660, http://www.chemspider.com/Chemical-Structure.61660.html (accessed 11:57, Dec 9, 2023)
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) = -0.60 Log Kow (Exper. database match) = -0.89 Exper. Ref: Gaspari,F & Bonati,M (1987) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.94 (Adapted Stein & Brown method) Melting Pt (deg C): 199.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-009 (Modified Grain method) MP (exp database): > 300 deg C Subcooled liquid VP: 1.32E-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): 1.807e+004 log Kow used: -0.89 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63029 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.274E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (exp database) Log Kaw used: -10.488 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.598 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6685 Biowin2 (Non-Linear Model) : 0.6569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8320 (weeks ) Biowin4 (Primary Survey Model) : 3.6080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2265 Biowin6 (MITI Non-Linear Model): 0.1061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6611 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): 1.76E-005 Pa (1.32E-007 mm Hg) Log Koa (Koawin est ): 9.598 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.17 Octanol/air (Koa) model: 0.000973 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.86 Mackay model : 0.932 Octanol/air (Koa) model: 0.0722 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9014 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.338 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.896 (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: -0.89 (expkow database) Volatilization from Water: Henry LC: 7.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.493E+008 hours (3.955E+007 days) Half-Life from Model Lake : 1.036E+010 hours (4.315E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000185 4.68 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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