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5-Chloro-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Cc1c2c(c(c(nc2n(n1)C)C)Cl)C(=O)O
InChI=1S/C10H10ClN3O2/c1-4-6-7(10(15)16)8(11)5(2)12-9(6)14(3)13-4/h1-3H3,(H,15,16)
XVSGGDHCEZEKFY-UHFFFAOYSA-N
CSID:12564249, http://www.chemspider.com/Chemical-Structure.12564249.html (accessed 13:36, Jun 14, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.90 (Adapted Stein & Brown method) Melting Pt (deg C): 163.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-007 (Modified Grain method) Subcooled liquid VP: 1.11E-005 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): 494.6 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1501.1 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 : 1.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.652E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -11.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7372 Biowin2 (Non-Linear Model) : 0.7625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4011 (weeks-months) Biowin4 (Primary Survey Model) : 3.2073 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4656 Biowin6 (MITI Non-Linear Model): 0.1775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1237 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): 0.00148 Pa (1.11E-005 mm Hg) Log Koa (Koawin est ): 13.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00203 Octanol/air (Koa) model: 3.52 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0682 Mackay model : 0.14 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5224 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.325 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.14 Log Koc: 1.858 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: 2.03 (estimated) Volatilization from Water: Henry LC: 1.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.953E+009 hours (2.064E+008 days) Half-Life from Model Lake : 5.403E+010 hours (2.251E+009 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 1.9e-006 14.6 1000 Water 22.5 900 1000 Soil 77.4 1.8e+003 1000 Sediment 0.09 8.1e+003 0 Persistence Time: 1.44e+003 hr
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