6-Cyclopropyl-N-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CCn1cc(c(n1)C)Cn2cc(cn2)NC(=O)c3cc(nc4c3c(nn4C(C)C)C)C5CC5
InChI=1S/C24H30N8O/c1-6-30-11-18(15(4)28-30)12-31-13-19(10-25-31)26-24(33)20-9-21(17-7-8-17)27-23-22(20)16(5)29-32(23)14(2)3/h9-11,13-14,17H,6-8,12H2,1-5H3,(H,26,33)
KXMMPHYGFGQGEC-UHFFFAOYSA-N
CSID:12554164, http://www.chemspider.com/Chemical-Structure.12554164.html (accessed 03:43, Apr 19, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.99 (Adapted Stein & Brown method) Melting Pt (deg C): 282.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.05E-015 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 0.3794 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.216 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.62E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.821E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -17.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9091 Biowin2 (Non-Linear Model) : 0.7484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9336 (months ) Biowin4 (Primary Survey Model) : 3.2033 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4000 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5644 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): 4.77E-010 Pa (3.58E-012 mm Hg) Log Koa (Koawin est ): 21.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.28E+003 Octanol/air (Koa) model: 1.06E+009 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 = 272.1487 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.297 Min 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 : 1.48E+004 Log Koc: 4.170 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 = 2.560 (BCF = 363.2) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 9.62E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286E+016 hours (5.359E+014 days) Half-Life from Model Lake : 1.403E+017 hours (5.846E+015 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 2.22e-007 0.943 1000 Water 8.17 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.27 1.3e+004 0 Persistence Time: 2.99e+003 hr
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