Try beta.chemspider
8-Quinolinyl 6-quinoxalinecarboxylate
c1cc2cccnc2c(c1)OC(=O)c3ccc4c(c3)nccn4
InChI=1S/C18H11N3O2/c22-18(13-6-7-14-15(11-13)20-10-9-19-14)23-16-5-1-3-12-4-2-8-21-17(12)16/h1-11H
OEDVXPVAQNCDLM-UHFFFAOYSA-N
CSID:2252747, http://www.chemspider.com/Chemical-Structure.2252747.html (accessed 04:44, Jun 1, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.53 (Adapted Stein & Brown method) Melting Pt (deg C): 196.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.95E-009 (Modified Grain method) Subcooled liquid VP: 1.9E-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): 9.822 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.191E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -11.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7783 Biowin2 (Non-Linear Model) : 0.9432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6735 (weeks-months) Biowin4 (Primary Survey Model) : 3.6420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2499 Biowin6 (MITI Non-Linear Model): 0.0828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0418 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): 2.53E-005 Pa (1.9E-007 mm Hg) Log Koa (Koawin est ): 13.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.118 Octanol/air (Koa) model: 14.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7867 E-12 cm3/molecule-sec Half-Life = 0.776 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.307E+004 Log Koc: 4.363 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.085 (BCF = 12.15) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 8.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.172E+010 hours (4.884E+008 days) Half-Life from Model Lake : 1.279E+011 hours (5.328E+009 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 5.31e-006 18.6 1000 Water 18.1 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 1.58e+003 hr
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