1-(4-Methoxyphenyl)-6-[4-(2-oxo-1-azepanyl)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)N5CCCCCC5=O)C(=N2)C(F)(F)F
InChI=1S/C26H25F3N4O3/c1-36-20-12-10-19(11-13-20)33-23-21(24(30-33)26(27,28)29)14-16-32(25(23)35)18-8-6-17(7-9-18)31-15-4-2-3-5-22(31)34/h6-13H,2-5,14-16H2,1H3
XQRZFLUPOAPZLV-UHFFFAOYSA-N
CSID:8475958, http://www.chemspider.com/Chemical-Structure.8475958.html (accessed 02:53, Apr 18, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.54 (Adapted Stein & Brown method) Melting Pt (deg C): 281.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-015 (Modified Grain method) Subcooled liquid VP: 3.91E-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): 0.06148 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.996E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -13.611 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5967 Biowin2 (Non-Linear Model) : 0.1777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3432 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2736 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1415 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8065 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): 5.21E-010 Pa (3.91E-012 mm Hg) Log Koa (Koawin est ): 18.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E+003 Octanol/air (Koa) model: 5.9E+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 = 77.4246 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.658 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 : 1.457E+005 Log Koc: 5.164 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 = 2.975 (BCF = 943.8) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 5.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.182E+012 hours (9.093E+010 days) Half-Life from Model Lake : 2.381E+013 hours (9.92E+011 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 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 0.000412 3.31 1000 Water 3.28 4.32e+003 1000 Soil 87.3 8.64e+003 1000 Sediment 9.46 3.89e+004 0 Persistence Time: 8.89e+003 hr
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