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4-[(3-Chloro-4-methoxybenzyl)amino]-1-ethyl-N-(4-pyridinylmethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CCN1C2=NC=C(C(=C2C=N1)NCC3=CC(=C(C=C3)OC)Cl)C(=O)NCC4=CC=NC=C4
InChI=1S/C23H23ClN6O2/c1-3-30-22-17(14-29-30)21(26-12-16-4-5-20(32-2)19(24)10-16)18(13-27-22)23(31)28-11-15-6-8-25-9-7-15/h4-10,13-14H,3,11-12H2,1-2H3,(H,26,27)(H,28,31)
NJAQIMZSDVLFQH-UHFFFAOYSA-N
CSID:8109131, http://www.chemspider.com/Chemical-Structure.8109131.html (accessed 17:06, May 21, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.00 (Adapted Stein & Brown method) Melting Pt (deg C): 283.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.68E-015 (Modified Grain method) Subcooled liquid VP: 3.37E-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): 39.63 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.007E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -21.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.204 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3042 Biowin2 (Non-Linear Model) : 0.0177 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5346 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4797 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5995 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): 4.49E-010 Pa (3.37E-012 mm Hg) Log Koa (Koawin est ): 25.204 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E+003 Octanol/air (Koa) model: 3.93E+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 = 162.1139 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 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 : 7.279E+005 Log Koc: 5.862 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 = 1.887 (BCF = 77.1) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 3.5E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.552E+020 hours (1.48E+019 days) Half-Life from Model Lake : 3.875E+021 hours (1.615E+020 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 3.5e-012 1.58 1000 Water 5.19 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.382 3.89e+004 0 Persistence Time: 7.35e+003 hr
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