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6-Cyclopropyl-N-(4-fluorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
Cc1c2c(cc(nc2n(n1)c3ccccc3)C4CC4)C(=O)Nc5ccc(cc5)F
InChI=1S/C23H19FN4O/c1-14-21-19(23(29)25-17-11-9-16(24)10-12-17)13-20(15-7-8-15)26-22(21)28(27-14)18-5-3-2-4-6-18/h2-6,9-13,15H,7-8H2,1H3,(H,25,29)
IOHMCSFRWUBIRP-UHFFFAOYSA-N
CSID:13153187, http://www.chemspider.com/Chemical-Structure.13153187.html (accessed 17:24, Jul 7, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 587.86 (Adapted Stein & Brown method) Melting Pt (deg C): 253.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-013 (Modified Grain method) Subcooled liquid VP: 1.53E-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): 0.3133 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.29E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.001E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -16.756 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2012 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7564 (months ) Biowin4 (Primary Survey Model) : 3.3769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1401 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1611 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): 2.04E-008 Pa (1.53E-010 mm Hg) Log Koa (Koawin est ): 21.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 147 Octanol/air (Koa) model: 8.24E+008 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 = 75.2812 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.705 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 : 1.504E+005 Log Koc: 5.177 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 = 2.973 (BCF = 940.2) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 4.29E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.683E+015 hours (1.118E+014 days) Half-Life from Model Lake : 2.927E+016 hours (1.219E+015 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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-008 3.41 1000 Water 6.96 1.44e+003 1000 Soil 80.3 2.88e+003 1000 Sediment 12.8 1.3e+004 0 Persistence Time: 3.27e+003 hr
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