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Ethyl 4-(butylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CCCCNc1c2cnn(c2ncc1C(=O)OCC)CC
InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)
IQNQAOGGWGCROX-UHFFFAOYSA-N
CSID:33966, http://www.chemspider.com/Chemical-Structure.33966.html (accessed 05:10, Apr 26, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.26 (Adapted Stein & Brown method) Melting Pt (deg C): 171.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-007 (Modified Grain method) Subcooled liquid VP: 4.42E-006 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): 5.051 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1917.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.029E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -11.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6582 Biowin2 (Non-Linear Model) : 0.9479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8611 (weeks ) Biowin4 (Primary Survey Model) : 3.8185 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2991 Biowin6 (MITI Non-Linear Model): 0.1006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1128 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): 0.000589 Pa (4.42E-006 mm Hg) Log Koa (Koawin est ): 15.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00509 Octanol/air (Koa) model: 310 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.4324 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.724 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4583 Log Koc: 3.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.403 (BCF = 253) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 2.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.82E+009 hours (2.008E+008 days) Half-Life from Model Lake : 5.258E+010 hours (2.191E+009 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 4.38e-006 3.45 1000 Water 15.6 360 1000 Soil 82.3 720 1000 Sediment 2.12 3.24e+003 0 Persistence Time: 798 hr
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