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2-({1-Methyl-6-[(2-phenylethyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol
n1c(c3c(nc1NCCc2ccccc2)n(nc3)C)NCCO
InChI=1S/C16H20N6O/c1-22-15-13(11-19-22)14(17-9-10-23)20-16(21-15)18-8-7-12-5-3-2-4-6-12/h2-6,11,23H,7-10H2,1H3,(H2,17,18,20,21)
SAMFYXQFMLQOJK-UHFFFAOYSA-N
CSID:5551704, http://www.chemspider.com/Chemical-Structure.5551704.html (accessed 02:21, May 9, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.41 (Adapted Stein & Brown method) Melting Pt (deg C): 209.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.26E-012 (Modified Grain method) Subcooled liquid VP: 2.97E-010 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): 173.6 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.719E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -14.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.803 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4728 Biowin2 (Non-Linear Model) : 0.1484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3461 (weeks-months) Biowin4 (Primary Survey Model) : 3.2461 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2292 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0646 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): 3.96E-008 Pa (2.97E-010 mm Hg) Log Koa (Koawin est ): 16.803 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 75.8 Octanol/air (Koa) model: 1.56E+004 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 = 231.6588 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.554 Hrs 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 : 833.5 Log Koc: 2.921 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 = 0.252 (BCF = 1.787) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 4.63E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.235E+013 hours (9.312E+011 days) Half-Life from Model Lake : 2.438E+014 hours (1.016E+013 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 1.79e-006 1.11 1000 Water 21.6 900 1000 Soil 78.3 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.46e+003 hr
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