2-[4-(Trifluoromethoxy)phenyl]-4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]quinoline
FC(F)(F)Oc4ccc(c1nc3c(c(c1)n2nc(cc2)C(F)(F)F)cccc3)cc4
InChI=1S/C20H11F6N3O/c21-19(22,23)18-9-10-29(28-18)17-11-16(27-15-4-2-1-3-14(15)17)12-5-7-13(8-6-12)30-20(24,25)26/h1-11H
SJRTVJAUAMJHCA-UHFFFAOYSA-N
CSID:9677525, http://www.chemspider.com/Chemical-Structure.9677525.html (accessed 11:58, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.28 (Adapted Stein & Brown method) Melting Pt (deg C): 197.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-009 (Modified Grain method) Subcooled liquid VP: 1.82E-007 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): 0.02716 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033646 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.742E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -10.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.412 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3629 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1796 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7653 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1573 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0356 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): 2.43E-005 Pa (1.82E-007 mm Hg) Log Koa (Koawin est ): 16.412 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.124 Octanol/air (Koa) model: 6.34E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.817 Mackay model : 0.908 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.9950 E-12 cm3/molecule-sec Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.469 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.863 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.252E+006 Log Koc: 6.512 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 = 3.724 (BCF = 5300) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 5.33E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.26E+009 hours (9.417E+007 days) Half-Life from Model Lake : 2.466E+010 hours (1.027E+009 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 4.42e-006 6.94 1000 Water 1.54 4.32e+003 1000 Soil 65.2 8.64e+003 1000 Sediment 33.3 3.89e+004 0 Persistence Time: 1.21e+004 hr
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