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N-(2,4-Difluorophenyl)-3-oxo-2-phenyl-5-(tetrahydro-2-furanylmethyl)-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
c1ccc(cc1)n2c(=O)c-3cn(cc(c3n2)C(=O)Nc4ccc(cc4F)F)CC5CCCO5
InChI=1S/C24H20F2N4O3/c25-15-8-9-21(20(26)11-15)27-23(31)18-13-29(12-17-7-4-10-33-17)14-19-22(18)28-30(24(19)32)16-5-2-1-3-6-16/h1-3,5-6,8-9,11,13-14,17H,4,7,10,12H2,(H,27,31)
PXNULXHABYYWMJ-UHFFFAOYSA-N
CSID:21084840, http://www.chemspider.com/Chemical-Structure.21084840.html (accessed 12:21, May 21, 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.13 (Adapted Stein & Brown method) Melting Pt (deg C): 277.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-014 (Modified Grain method) Subcooled liquid VP: 6.93E-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): 4.98 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.345E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -13.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3013 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0942 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1374 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3446 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1243 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): 9.24E-010 Pa (6.93E-012 mm Hg) Log Koa (Koawin est ): 16.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25E+003 Octanol/air (Koa) model: 8.18E+003 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 = 165.6229 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.775 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs 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 : 1.003E+005 Log Koc: 5.001 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 = 1.530 (BCF = 33.88) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 5.83E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.131E+012 hours (8.881E+010 days) Half-Life from Model Lake : 2.325E+013 hours (9.688E+011 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.00032 1.52 1000 Water 7.62 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 0.167 3.89e+004 0 Persistence Time: 6.1e+003 hr
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