{2-[6-Oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1(6H)-pyridazinyl]-1-cyclohexen-1-yl}acetic acid
C1CCC(=C(C1)CC(=O)O)N2C(=O)C=CC(=N2)C3=C4C=CC=CN4N=C3C5=CC=CC=C5
InChI=1S/C25H22N4O3/c30-22-14-13-19(26-29(22)20-11-5-4-10-18(20)16-23(31)32)24-21-12-6-7-15-28(21)27-25(24)17-8-2-1-3-9-17/h1-3,6-9,12-15H,4-5,10-11,16H2,(H,31,32)
AHLONZJYCGNSFG-UHFFFAOYSA-N
CSID:8085986, http://www.chemspider.com/Chemical-Structure.8085986.html (accessed 16:33, Dec 1, 2023)
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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 664.01 (Adapted Stein & Brown method) Melting Pt (deg C): 289.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-015 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.04731 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.80E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.099E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -18.133 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7453 Biowin2 (Non-Linear Model) : 0.3532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6433 (weeks-months) Biowin4 (Primary Survey Model) : 3.6229 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1608 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2189 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): 2.03E-010 Pa (1.52E-012 mm Hg) Log Koa (Koawin est ): 23.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+004 Octanol/air (Koa) model: 9.18E+010 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 = 167.2123 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.768 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.900002 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.563 Min 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 : 1.14E+005 Log Koc: 5.057 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 = 0.750 (BCF = 5.623) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 1.8E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.717E+016 hours (2.799E+015 days) Half-Life from Model Lake : 7.328E+017 hours (3.053E+016 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 1.14e-007 0.257 1000 Water 5.78 900 1000 Soil 61.3 1.8e+003 1000 Sediment 32.9 8.1e+003 0 Persistence Time: 2.68e+003 hr
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