1-(4-Methoxyphenyl)-6-[4-(2-oxo-1-piperidinyl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(F)(F)F
InChI=1S/C25H23F3N4O3/c1-35-19-11-9-18(10-12-19)32-22-20(23(29-32)25(26,27)28)13-15-31(24(22)34)17-7-5-16(6-8-17)30-14-3-2-4-21(30)33/h5-12H,2-4,13-15H2,1H3
ADVBFHLRMYDWJH-UHFFFAOYSA-N
CSID:8475169, http://www.chemspider.com/Chemical-Structure.8475169.html (accessed 20:57, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.87 (Adapted Stein & Brown method) Melting Pt (deg C): 276.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-014 (Modified Grain method) Subcooled liquid VP: 8.45E-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): 0.1985 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.095171 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.624E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -13.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6034 Biowin2 (Non-Linear Model) : 0.2087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3742 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2938 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1195 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6865 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): 1.13E-009 Pa (8.45E-012 mm Hg) Log Koa (Koawin est ): 18.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.66E+003 Octanol/air (Koa) model: 2.54E+005 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 = 76.0116 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.689 Hrs 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 : 7.902E+004 Log Koc: 4.898 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 = 2.597 (BCF = 395.1) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 4.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.857E+012 hours (1.191E+011 days) Half-Life from Model Lake : 3.117E+013 hours (1.299E+012 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.000151 3.38 1000 Water 3.8 4.32e+003 1000 Soil 92.8 8.64e+003 1000 Sediment 3.36 3.89e+004 0 Persistence Time: 8.32e+003 hr
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