Try beta.chemspider
2-Fluorobenzyl 2-phenyl-4-quinolinecarboxylate
c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)OCc4ccccc4F
InChI=1S/C23H16FNO2/c24-20-12-6-4-10-17(20)15-27-23(26)19-14-22(16-8-2-1-3-9-16)25-21-13-7-5-11-18(19)21/h1-14H,15H2
PNJFCBWCOURNNE-UHFFFAOYSA-N
CSID:2598116, http://www.chemspider.com/Chemical-Structure.2598116.html (accessed 10:20, May 13, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.93 (Adapted Stein & Brown method) Melting Pt (deg C): 206.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-010 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 0.08361 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-011 atm-m3/mole Group Method: 1.51E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.925E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -8.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0697 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1647 (months ) Biowin4 (Primary Survey Model) : 3.5794 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0694 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1172 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): 5.85E-006 Pa (4.39E-008 mm Hg) Log Koa (Koawin est ): 14.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.513 Octanol/air (Koa) model: 83.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.3504 E-12 cm3/molecule-sec Half-Life = 0.942 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.308 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.208E+006 Log Koc: 6.344 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.651 (BCF = 4472) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 1.51E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.33E+007 hours (3.054E+006 days) Half-Life from Model Lake : 7.996E+008 hours (3.332E+007 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.00127 22.6 1000 Water 3.47 1.44e+003 1000 Soil 57.3 2.88e+003 1000 Sediment 39.2 1.3e+004 0 Persistence Time: 4.57e+003 hr
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