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N'-[1-(4-Fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-(1-naphthyl)acetohydrazide
Fc1ccc(cc1)n5ncc2c5ncnc2NNC(=O)Cc4c3ccccc3ccc4
InChI=1S/C23H17FN6O/c24-17-8-10-18(11-9-17)30-23-20(13-27-30)22(25-14-26-23)29-28-21(31)12-16-6-3-5-15-4-1-2-7-19(15)16/h1-11,13-14H,12H2,(H,28,31)(H,25,26,29)
SVNPWGJECMZGLM-UHFFFAOYSA-N
CSID:6786917, http://www.chemspider.com/Chemical-Structure.6786917.html (accessed 05:27, Apr 24, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.11 (Adapted Stein & Brown method) Melting Pt (deg C): 282.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-015 (Modified Grain method) Subcooled liquid VP: 3.78E-012 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): 0.117 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 853.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.495E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -20.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2041 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8060 (months ) Biowin4 (Primary Survey Model) : 3.1976 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8193 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5263 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): 5.04E-010 Pa (3.78E-012 mm Hg) Log Koa (Koawin est ): 24.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.95E+003 Octanol/air (Koa) model: 1.16E+012 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 = 207.9454 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 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 : 9.061E+005 Log Koc: 5.957 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 = 2.213 (BCF = 163.2) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 3.12E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.811E+019 hours (1.588E+018 days) Half-Life from Model Lake : 4.157E+020 hours (1.732E+019 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 7.06e-011 1.23 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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