Try beta.chemspider
1-(2,4-Dimethylphenyl)-N-(2-ethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CCOc1ccccc1Nc2c3cnn(c3ncn2)c4ccc(cc4C)C
InChI=1S/C21H21N5O/c1-4-27-19-8-6-5-7-17(19)25-20-16-12-24-26(21(16)23-13-22-20)18-10-9-14(2)11-15(18)3/h5-13H,4H2,1-3H3,(H,22,23,25)
NJXUGQDBNKFARF-UHFFFAOYSA-N
CSID:1038757, http://www.chemspider.com/Chemical-Structure.1038757.html (accessed 16:03, May 23, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.90 (Adapted Stein & Brown method) Melting Pt (deg C): 221.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.72E-011 (Modified Grain method) Subcooled liquid VP: 8.58E-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): 0.5582 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8694 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.694E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -15.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5839 Biowin2 (Non-Linear Model) : 0.3544 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0621 (months ) Biowin4 (Primary Survey Model) : 3.1608 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1129 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9197 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): 1.14E-006 Pa (8.58E-009 mm Hg) Log Koa (Koawin est ): 19.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62 Octanol/air (Koa) model: 2.13E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 342.7097 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.471 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.886E+004 Log Koc: 4.275 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 = 2.896 (BCF = 786.9) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 1.32E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.409E+013 hours (3.504E+012 days) Half-Life from Model Lake : 9.174E+014 hours (3.822E+013 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 8.58e-009 0.749 1000 Water 7.26 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 10.6 1.3e+004 0 Persistence Time: 3.2e+003 hr
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