Try beta.chemspider
Ethyl 3-oxo-3,4-dihydro-2-quinoxalinecarboxylate
CCOC(=O)c1c(=O)[nH]c2ccccc2n1
InChI=1S/C11H10N2O3/c1-2-16-11(15)9-10(14)13-8-6-4-3-5-7(8)12-9/h3-6H,2H2,1H3,(H,13,14)
MIIFHRBUBUHJMC-UHFFFAOYSA-N
CSID:217679, http://www.chemspider.com/Chemical-Structure.217679.html (accessed 18:17, Jun 15, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.84 (Adapted Stein & Brown method) Melting Pt (deg C): 166.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-007 (Modified Grain method) Subcooled liquid VP: 7.93E-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): 8959 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2197.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.909E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -8.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0280 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8029 (weeks ) Biowin4 (Primary Survey Model) : 3.9673 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6160 Biowin6 (MITI Non-Linear Model): 0.6195 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0048 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00106 Pa (7.93E-006 mm Hg) Log Koa (Koawin est ): 9.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00284 Octanol/air (Koa) model: 0.00103 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.093 Mackay model : 0.185 Octanol/air (Koa) model: 0.0762 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.2824 E-12 cm3/molecule-sec Half-Life = 0.700 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.399 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.76 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 2.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.962E+007 hours (1.234E+006 days) Half-Life from Model Lake : 3.231E+008 hours (1.346E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000755 16.8 1000 Water 36.6 360 1000 Soil 63.4 720 1000 Sediment 0.0701 3.24e+003 0 Persistence Time: 595 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight