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N-(2,4-Dimethylphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1ccc(c(c1)C)Nc2c3cnn(c3ncn2)c4ccccc4
InChI=1S/C19H17N5/c1-13-8-9-17(14(2)10-13)23-18-16-11-22-24(19(16)21-12-20-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,23)
XCOQQFFYYHFUCQ-UHFFFAOYSA-N
CSID:817884, http://www.chemspider.com/Chemical-Structure.817884.html (accessed 07:31, Apr 29, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.64 (Adapted Stein & Brown method) Melting Pt (deg C): 205.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.24E-010 (Modified Grain method) Subcooled liquid VP: 6.7E-008 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): 3.156 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.083E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -14.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6011 Biowin2 (Non-Linear Model) : 0.3957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2396 (months ) Biowin4 (Primary Survey Model) : 3.1522 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2187 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9214 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): 8.93E-006 Pa (6.7E-008 mm Hg) Log Koa (Koawin est ): 18.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.336 Octanol/air (Koa) model: 4.48E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 400.2720 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.240 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.407E+004 Log Koc: 4.148 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 = 2.455 (BCF = 285.4) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.69E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.152E+012 hours (2.563E+011 days) Half-Life from Model Lake : 6.712E+013 hours (2.797E+012 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 1.48e-008 0.641 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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