3-Acetoxy-3,7-dihydro-1H-purine-2,6-dione
CC(=O)On1c2c(c(=O)[nH]c1=O)[nH]cn2
InChI=1S/C7H6N4O4/c1-3(12)15-11-5-4(8-2-9-5)6(13)10-7(11)14/h2H,1H3,(H,8,9)(H,10,13,14)
JFZOYDLNLQWKIZ-UHFFFAOYSA-N
CSID:80851, http://www.chemspider.com/Chemical-Structure.80851.html (accessed 14:24, Apr 20, 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) = -1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.04 (Adapted Stein & Brown method) Melting Pt (deg C): 235.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-012 (Modified Grain method) Subcooled liquid VP: 1.54E-009 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): 2.533e+004 log Kow used: -1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2596e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.039E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.32 (KowWin est) Log Kaw used: -10.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6475 Biowin2 (Non-Linear Model) : 0.5061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7348 (weeks-months) Biowin4 (Primary Survey Model) : 3.5445 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0956 Biowin6 (MITI Non-Linear Model): 0.0322 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): 2.05E-007 Pa (1.54E-009 mm Hg) Log Koa (Koawin est ): 9.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.6 Octanol/air (Koa) model: 0.000935 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.0696 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.2095 E-12 cm3/molecule-sec Half-Life = 0.587 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (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]: Total Kb for pH > 8 at 25 deg C : 1.359E+004 L/mol-sec Kb Half-Life at pH 8: 51.003 seconds Kb Half-Life at pH 7: 8.501 minutes Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.32 (estimated) Volatilization from Water: Henry LC: 3.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.765E+009 hours (1.152E+008 days) Half-Life from Model Lake : 3.016E+010 hours (1.257E+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 0.00385 14.1 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 970 hr
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