Try beta.chemspider
4-[(4-Fluorobenzyl)oxy]-7-(trifluoromethyl)quinoline
c1cc(ccc1COc2ccnc3c2ccc(c3)C(F)(F)F)F
InChI=1S/C17H11F4NO/c18-13-4-1-11(2-5-13)10-23-16-7-8-22-15-9-12(17(19,20)21)3-6-14(15)16/h1-9H,10H2
GOZBNUAOZZEJID-UHFFFAOYSA-N
CSID:591314, http://www.chemspider.com/Chemical-Structure.591314.html (accessed 23:30, Jul 5, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.38 (Adapted Stein & Brown method) Melting Pt (deg C): 134.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-006 (Modified Grain method) Subcooled liquid VP: 4.08E-005 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): 0.4103 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.49809 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.33E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.307E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -5.866 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6039 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5112 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2004 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0394 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1479 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): 0.00544 Pa (4.08E-005 mm Hg) Log Koa (Koawin est ): 10.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000551 Octanol/air (Koa) model: 0.0222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0195 Mackay model : 0.0423 Octanol/air (Koa) model: 0.64 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9217 E-12 cm3/molecule-sec Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0309 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.207E+005 Log Koc: 5.793 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 = 3.223 (BCF = 1671) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.33E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.152E+004 hours (1313 days) Half-Life from Model Lake : 3.44E+005 hours (1.433E+004 days) Removal In Wastewater Treatment: Total removal: 80.36 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.67 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 0.0325 17.2 1000 Water 3.15 4.32e+003 1000 Soil 78.2 8.64e+003 1000 Sediment 18.7 3.89e+004 0 Persistence Time: 8.15e+003 hr
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