6-Methyl-5-(1-naphthyl)-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
Cc1nc2c(cnn2c3ccccc3)c(=O)n1c4cccc5c4cccc5
InChI=1S/C22H16N4O/c1-15-24-21-19(14-23-26(21)17-10-3-2-4-11-17)22(27)25(15)20-13-7-9-16-8-5-6-12-18(16)20/h2-14H,1H3
XZDHFSSCUBLPRQ-UHFFFAOYSA-N
CSID:910731, http://www.chemspider.com/Chemical-Structure.910731.html (accessed 10:29, Apr 19, 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) = 4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.19 (Adapted Stein & Brown method) Melting Pt (deg C): 241.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-012 (Modified Grain method) Subcooled liquid VP: 7.5E-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): 0.4884 log Kow used: 4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.266E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.79 (KowWin est) Log Kaw used: -13.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9180 Biowin2 (Non-Linear Model) : 0.9238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3882 (weeks-months) Biowin4 (Primary Survey Model) : 3.5496 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1024 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8338 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): 1E-007 Pa (7.5E-010 mm Hg) Log Koa (Koawin est ): 18.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30 Octanol/air (Koa) model: 6.1E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.7482 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.358E+005 Log Koc: 5.373 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 = 2.987 (BCF = 969.6) log Kow used: 4.79 (estimated) Volatilization from Water: Henry LC: 6.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.811E+012 hours (7.545E+010 days) Half-Life from Model Lake : 1.975E+013 hours (8.23E+011 days) Removal In Wastewater Treatment: Total removal: 69.95 percent Total biodegradation: 0.62 percent Total sludge adsorption: 69.33 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 7.48e-006 1.63 1000 Water 9.06 900 1000 Soil 77.9 1.8e+003 1000 Sediment 13.1 8.1e+003 0 Persistence Time: 2.11e+003 hr
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