Try beta.chemspider
1-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
COc1ccc(cc1)CCNc2c3cnn(c3ncn2)c4ccc(cc4)F
InChI=1S/C20H18FN5O/c1-27-17-8-2-14(3-9-17)10-11-22-19-18-12-25-26(20(18)24-13-23-19)16-6-4-15(21)5-7-16/h2-9,12-13H,10-11H2,1H3,(H,22,23,24)
VHBGNXJENDZINZ-UHFFFAOYSA-N
CSID:11137990, http://www.chemspider.com/Chemical-Structure.11137990.html (accessed 13:55, Jun 14, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.63 (Adapted Stein & Brown method) Melting Pt (deg C): 215.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-010 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 1.733 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.132E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -15.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2826 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7213 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2371 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2377 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3934 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): 2.64E-006 Pa (1.98E-008 mm Hg) Log Koa (Koawin est ): 19.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14 Octanol/air (Koa) model: 1.73E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.6060 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.264E+004 Log Koc: 4.967 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 = 2.431 (BCF = 269.5) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 4.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.742E+014 hours (1.143E+013 days) Half-Life from Model Lake : 2.992E+015 hours (1.246E+014 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 4.39e-010 1.07 1000 Water 3.98 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.05 3.89e+004 0 Persistence Time: 8.17e+003 hr
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