1-(2,4-Difluorophenyl)-3-(1-naphthyl)-1,2,4,5,6,7-hexahydropyrazolo[3,4-b]azepine
c1ccc2c(c1)cccc2C3=C4CCCCN=C4N(N3)c5ccc(cc5F)F
InChI=1S/C23H19F2N3/c24-16-11-12-21(20(25)14-16)28-23-19(9-3-4-13-26-23)22(27-28)18-10-5-7-15-6-1-2-8-17(15)18/h1-2,5-8,10-12,14,27H,3-4,9,13H2
QXNICEKRPBQUFD-UHFFFAOYSA-N
CSID:4801151, http://www.chemspider.com/Chemical-Structure.4801151.html (accessed 02:04, 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) = 7.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.33 (Adapted Stein & Brown method) Melting Pt (deg C): 210.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-010 (Modified Grain method) Subcooled liquid VP: 3.6E-008 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): 0.004458 log Kow used: 7.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.65691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.288E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.01 (KowWin est) Log Kaw used: -8.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0512 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5557 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3330 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5819 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5983 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): 4.8E-006 Pa (3.6E-008 mm Hg) Log Koa (Koawin est ): 15.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.625 Octanol/air (Koa) model: 394 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.0316 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.822E+006 Log Koc: 6.893 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 = 4.794 (BCF = 6.217e+004) log Kow used: 7.01 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.272E+006 hours (3.03E+005 days) Half-Life from Model Lake : 7.933E+007 hours (3.305E+006 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.00222 0.906 1000 Water 0.759 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 52.9 3.89e+004 0 Persistence Time: 1.2e+004 hr
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