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2H-Pyrazolo[3,4-d]pyrimidin-4-ol
c1c2c(ncnc2O)n[nH]1
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
OFCNXPDARWKPPY-UHFFFAOYSA-N
CSID:2010, http://www.chemspider.com/Chemical-Structure.2010.html (accessed 15:48, Apr 26, 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) = -1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.36 (Adapted Stein & Brown method) Melting Pt (deg C): 164.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-007 (Modified Grain method) Subcooled liquid VP: 1.02E-005 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): 8.234e+005 log Kow used: -1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.200E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.14 (KowWin est) Log Kaw used: -11.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.320 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6827 Biowin2 (Non-Linear Model) : 0.7457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8984 (weeks ) Biowin4 (Primary Survey Model) : 3.6514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0471 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8020 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): 0.00136 Pa (1.02E-005 mm Hg) Log Koa (Koawin est ): 10.320 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00221 Octanol/air (Koa) model: 0.00513 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0738 Mackay model : 0.15 Octanol/air (Koa) model: 0.291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.1890 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.878 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): 0.112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 929.6 Log Koc: 2.968 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: -1.14 (estimated) Volatilization from Water: Henry LC: 8.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.055E+009 hours (3.356E+008 days) Half-Life from Model Lake : 8.787E+010 hours (3.661E+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 2.2e-006 1.74 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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