7,9-Dihydro-1H-purine-6,8-dione
c1nc2c(c(n1)O)[nH]c(n2)O
InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11)
BYUOBSUZYQAFJM-UHFFFAOYSA-N
CSID:75117, http://www.chemspider.com/Chemical-Structure.75117.html (accessed 22:12, Dec 5, 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) = -3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 448.61 (Adapted Stein & Brown method) Melting Pt (deg C): 188.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-008 (Modified Grain method) Subcooled liquid VP: 5.32E-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): 1e+006 log Kow used: -3.10 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 167 mg/L (20 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 167.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.061E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.10 (KowWin est) Log Kaw used: -11.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.7003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8630 (weeks ) Biowin4 (Primary Survey Model) : 3.6283 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2720 Biowin6 (MITI Non-Linear Model): 0.1197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8755 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): 7.09E-005 Pa (5.32E-007 mm Hg) Log Koa (Koawin est ): 8.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0423 Octanol/air (Koa) model: 3.7E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.604 Mackay model : 0.772 Octanol/air (Koa) model: 0.00295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.3580 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.405 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): 0.688 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.67 Log Koc: 1.790 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: -3.10 (estimated) Volatilization from Water: Henry LC: 1.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.598E+009 hours (2.332E+008 days) Half-Life from Model Lake : 6.106E+010 hours (2.544E+009 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 9.44e-006 2.76 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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