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4-(4-Chlorophenoxy)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Cc1c2c(c(cnc2n(n1)C)C(=O)N)Oc3ccc(cc3)Cl
InChI=1S/C15H13ClN4O2/c1-8-12-13(22-10-5-3-9(16)4-6-10)11(14(17)21)7-18-15(12)20(2)19-8/h3-7H,1-2H3,(H2,17,21)
SJZZXLIAMAIGRA-UHFFFAOYSA-N
CSID:2099328, http://www.chemspider.com/Chemical-Structure.2099328.html (accessed 10:47, May 4, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.52 (Adapted Stein & Brown method) Melting Pt (deg C): 216.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-010 (Modified Grain method) Subcooled liquid VP: 1.67E-008 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): 973.4 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4247.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.40E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.508E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -14.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8111 Biowin2 (Non-Linear Model) : 0.8821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1054 (months ) Biowin4 (Primary Survey Model) : 3.4394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1808 Biowin6 (MITI Non-Linear Model): 0.0241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8845 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): 2.23E-006 Pa (1.67E-008 mm Hg) Log Koa (Koawin est ): 15.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.35 Octanol/air (Koa) model: 1.2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4943 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.445 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2410 Log Koc: 3.382 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 = 0.204 (BCF = 1.599) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 7.4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.408E+013 hours (5.867E+011 days) Half-Life from Model Lake : 1.536E+014 hours (6.401E+012 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.77e-008 4.89 1000 Water 40.9 1.44e+003 1000 Soil 59 2.88e+003 1000 Sediment 0.0913 1.3e+004 0 Persistence Time: 1.34e+003 hr
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