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N-[3-(4-Morpholinyl)propyl]-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
c1ccc(cc1)n2c3c(cn2)c(ncn3)NCCCN4CCOCC4
InChI=1S/C18H22N6O/c1-2-5-15(6-3-1)24-18-16(13-22-24)17(20-14-21-18)19-7-4-8-23-9-11-25-12-10-23/h1-3,5-6,13-14H,4,7-12H2,(H,19,20,21)
HQMLWERCNASPRE-UHFFFAOYSA-N
CSID:575045, http://www.chemspider.com/Chemical-Structure.575045.html (accessed 02:03, Jun 1, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.35 (Adapted Stein & Brown method) Melting Pt (deg C): 210.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-010 (Modified Grain method) Subcooled liquid VP: 3.6E-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): 4846 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6949e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.547E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -18.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.260 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0718 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0749 (months ) Biowin4 (Primary Survey Model) : 2.9583 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2510 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6258 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): 4.8E-006 Pa (3.6E-008 mm Hg) Log Koa (Koawin est ): 20.260 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.625 Octanol/air (Koa) model: 4.47E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 366.9875 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.985 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3420 Log Koc: 3.534 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 = 0.368 (BCF = 2.333) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 3.3E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.264E+017 hours (1.36E+016 days) Half-Life from Model Lake : 3.561E+018 hours (1.484E+017 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 1.11e-012 0.7 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.43e+003 hr
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