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1-(4-Fluorophenyl)-4-(4-methoxyphenoxy)-1H-pyrazolo[3,4-d]pyrimidine
Fc1ccc(cc1)n4ncc3c4ncnc3Oc2ccc(OC)cc2
InChI=1S/C18H13FN4O2/c1-24-14-6-8-15(9-7-14)25-18-16-10-22-23(17(16)20-11-21-18)13-4-2-12(19)3-5-13/h2-11H,1H3
VEJBDRHEUODKNY-UHFFFAOYSA-N
CSID:5541683, http://www.chemspider.com/Chemical-Structure.5541683.html (accessed 21:33, Jun 15, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.79 (Adapted Stein & Brown method) Melting Pt (deg C): 199.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-007 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): 11.76 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.911 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.150E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -12.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0413 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9328 (months ) Biowin4 (Primary Survey Model) : 3.5302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2020 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1582 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 15.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 1.17E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.9238 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8245 Log Koc: 3.916 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 = 1.828 (BCF = 67.33) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 9.77E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.099E+011 hours (4.579E+009 days) Half-Life from Model Lake : 1.199E+012 hours (4.996E+010 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 4.72e-007 2.23 1000 Water 9.69 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.48 1.3e+004 0 Persistence Time: 2.78e+003 hr
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