Try beta.chemspider
4-Chlorophenyl 6-quinoxalinecarboxylate
c1cc(ccc1OC(=O)c2ccc3c(c2)nccn3)Cl
InChI=1S/C15H9ClN2O2/c16-11-2-4-12(5-3-11)20-15(19)10-1-6-13-14(9-10)18-8-7-17-13/h1-9H
OLHHBEPUKINSSE-UHFFFAOYSA-N
CSID:787533, http://www.chemspider.com/Chemical-Structure.787533.html (accessed 01:42, Jul 4, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.89 (Adapted Stein & Brown method) Melting Pt (deg C): 162.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-007 (Modified Grain method) Subcooled liquid VP: 5.05E-006 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): 59.67 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 131.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.230E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -7.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6038 Biowin2 (Non-Linear Model) : 0.7369 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5036 (weeks-months) Biowin4 (Primary Survey Model) : 3.5006 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2890 Biowin6 (MITI Non-Linear Model): 0.0843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2532 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): 0.000673 Pa (5.05E-006 mm Hg) Log Koa (Koawin est ): 10.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00446 Octanol/air (Koa) model: 0.00771 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.139 Mackay model : 0.263 Octanol/air (Koa) model: 0.381 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.8307 E-12 cm3/molecule-sec Half-Life = 3.779 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.343 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3296 Log Koc: 3.518 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.141E-001 L/mol-sec Kb Half-Life at pH 8: 9.853 days Kb Half-Life at pH 7: 98.533 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.466 (BCF = 29.22) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 5.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.964E+006 hours (8.183E+004 days) Half-Life from Model Lake : 2.143E+007 hours (8.927E+005 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00471 90.7 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.207 8.1e+003 0 Persistence Time: 1.74e+003 hr
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