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6-Phenyl-1-(4-pyridinylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
C1=CC=C(C=C1)C2=NC3=C(C=NN3CC4=CC=NC=C4)C(=C2)C(=O)O
InChI=1S/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25)
KCTGBSZXRNRGOD-UHFFFAOYSA-N
CSID:5419718, http://www.chemspider.com/Chemical-Structure.5419718.html (accessed 09:48, Apr 25, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.83 (Adapted Stein & Brown method) Melting Pt (deg C): 231.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-011 (Modified Grain method) Subcooled liquid VP: 2.5E-009 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): 520.2 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75791 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.253E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -16.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.094 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7407 Biowin2 (Non-Linear Model) : 0.7112 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3649 (weeks-months) Biowin4 (Primary Survey Model) : 3.3650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1075 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9038 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): 3.33E-007 Pa (2.5E-009 mm Hg) Log Koa (Koawin est ): 19.094 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9 Octanol/air (Koa) model: 3.05E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5073 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.541E+004 Log Koc: 4.405 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 = 0.500 (BCF = 3.162) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 1.64E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.489E+014 hours (2.704E+013 days) Half-Life from Model Lake : 7.079E+015 hours (2.949E+014 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 6.89e-009 13.9 1000 Water 13.2 900 1000 Soil 86.6 1.8e+003 1000 Sediment 0.251 8.1e+003 0 Persistence Time: 1.76e+003 hr
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