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4-(2-Quinoxalinyl)benzyl 4-fluorobenzoate
c1ccc2c(c1)ncc(n2)c3ccc(cc3)COC(=O)c4ccc(cc4)F
InChI=1S/C22H15FN2O2/c23-18-11-9-17(10-12-18)22(26)27-14-15-5-7-16(8-6-15)21-13-24-19-3-1-2-4-20(19)25-21/h1-13H,14H2
ZLTNMGBBCHHEEC-UHFFFAOYSA-N
CSID:1249554, http://www.chemspider.com/Chemical-Structure.1249554.html (accessed 14:52, Jun 16, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.36 (Adapted Stein & Brown method) Melting Pt (deg C): 211.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-010 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 0.6206 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-011 atm-m3/mole Group Method: 6.29E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.545E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -9.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.885 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0589 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1405 (months ) Biowin4 (Primary Survey Model) : 3.5731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0582 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2400 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): 4.27E-006 Pa (3.2E-008 mm Hg) Log Koa (Koawin est ): 13.885 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.703 Octanol/air (Koa) model: 18.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.983 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.8853 E-12 cm3/molecule-sec Half-Life = 1.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.984 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.296E+005 Log Koc: 5.361 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.690E-001 L/mol-sec Kb Half-Life at pH 8: 47.466 days Kb Half-Life at pH 7: 1.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.860 (BCF = 724.7) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.33E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.334E+007 hours (3.472E+006 days) Half-Life from Model Lake : 9.091E+008 hours (3.788E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00224 26 1000 Water 7.41 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 9.65 1.3e+004 0 Persistence Time: 3.15e+003 hr
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