Try beta.chemspider
N~5~-Phenyl-5H-pyrazolo[3,4-d]pyrimidine-4,5-diamine
c1ccc(cc1)Nn2cnc-3nncc3c2N
InChI=1S/C11H10N6/c12-10-9-6-14-15-11(9)13-7-17(10)16-8-4-2-1-3-5-8/h1-7,16H,12H2
VAUBLYXERQZZSN-UHFFFAOYSA-N
CSID:2961554, http://www.chemspider.com/Chemical-Structure.2961554.html (accessed 00:24, Jul 7, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.61 (Adapted Stein & Brown method) Melting Pt (deg C): 158.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-007 (Modified Grain method) Subcooled liquid VP: 1.96E-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): 8426 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6422e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.957E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -9.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9218 Biowin2 (Non-Linear Model) : 0.9373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7457 (weeks-months) Biowin4 (Primary Survey Model) : 3.5695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2346 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8333 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 10.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.0044 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.26 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.5416 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.047 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8131 Log Koc: 3.910 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: 0.68 (estimated) Volatilization from Water: Henry LC: 6.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.347E+008 hours (5.611E+006 days) Half-Life from Model Lake : 1.469E+009 hours (6.121E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 9.24e-005 1.93 1000 Water 43.4 900 1000 Soil 56.5 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.01e+003 hr
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