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N-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CN1CCN(CC1)C2=CC=C(C=C2)C3=CC4=C(NC=C4NC(=O)C5=CN=CC=C5)N=C3
InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)
YJWJKKXGAPWLGT-UHFFFAOYSA-N
CSID:5290452, http://www.chemspider.com/Chemical-Structure.5290452.html (accessed 01:45, Apr 27, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.06 (Adapted Stein & Brown method) Melting Pt (deg C): 289.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-015 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 43.44 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.212E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -23.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1962 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5096 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8633 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4219 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8498 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): 2.03E-010 Pa (1.52E-012 mm Hg) Log Koa (Koawin est ): 25.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+004 Octanol/air (Koa) model: 5.78E+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 = 415.0366 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.555 Min 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 : 1.234E+006 Log Koc: 6.091 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 = 0.896 (BCF = 7.877) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 1.22E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.747E+021 hours (4.061E+020 days) Half-Life from Model Lake : 1.063E+023 hours (4.43E+021 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 6.44e-013 0.618 1000 Water 21.5 4.32e+003 1000 Soil 78.4 8.64e+003 1000 Sediment 0.0953 3.89e+004 0 Persistence Time: 3.2e+003 hr
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