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N-(1,3-Benzodioxol-5-yl)-6-(4-methyl-1-piperazinyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CN1CCN(CC1)c2nc(c3cnn(c3n2)c4ccccc4)Nc5ccc6c(c5)OCO6
InChI=1S/C23H23N7O2/c1-28-9-11-29(12-10-28)23-26-21(25-16-7-8-19-20(13-16)32-15-31-19)18-14-24-30(22(18)27-23)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3,(H,25,26,27)
LYJPQKSKZDJITC-UHFFFAOYSA-N
CSID:21081332, http://www.chemspider.com/Chemical-Structure.21081332.html (accessed 06:22, May 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 601.52 (Adapted Stein & Brown method) Melting Pt (deg C): 260.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-013 (Modified Grain method) Subcooled liquid VP: 6.73E-011 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): 8.921 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.147E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -18.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2907 Biowin2 (Non-Linear Model) : 0.0412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5113 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7028 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3295 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5557 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): 8.97E-009 Pa (6.73E-011 mm Hg) Log Koa (Koawin est ): 22.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 334 Octanol/air (Koa) model: 1.95E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 512.1887 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.036 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.397E+004 Log Koc: 4.380 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 = 2.329 (BCF = 213.5) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.63E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.614E+017 hours (1.922E+016 days) Half-Life from Model Lake : 5.033E+018 hours (2.097E+017 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 1.05e-010 0.501 1000 Water 4.12 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.47 3.89e+004 0 Persistence Time: 8.06e+003 hr
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