Try beta.chemspider
4-Methylphenyl 2,3-diphenyl-6-quinoxalinecarboxylate
Cc1ccc(cc1)OC(=O)c2ccc3c(c2)nc(c(n3)c4ccccc4)c5ccccc5
InChI=1S/C28H20N2O2/c1-19-12-15-23(16-13-19)32-28(31)22-14-17-24-25(18-22)30-27(21-10-6-3-7-11-21)26(29-24)20-8-4-2-5-9-20/h2-18H,1H3
LEDSGLWOVJQOHB-UHFFFAOYSA-N
CSID:1373599, http://www.chemspider.com/Chemical-Structure.1373599.html (accessed 07:02, Jul 6, 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) = 6.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.27 (Adapted Stein & Brown method) Melting Pt (deg C): 258.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.3E-013 (Modified Grain method) Subcooled liquid VP: 8.19E-011 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): 0.01127 log Kow used: 6.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040215 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.118E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.24 (KowWin est) Log Kaw used: -9.743 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0343 Biowin2 (Non-Linear Model) : 0.9953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3882 (weeks-months) Biowin4 (Primary Survey Model) : 3.4171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0020 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5498 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): 1.09E-008 Pa (8.19E-011 mm Hg) Log Koa (Koawin est ): 15.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 275 Octanol/air (Koa) model: 2.36E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.1882 E-12 cm3/molecule-sec Half-Life = 0.878 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.801E+006 Log Koc: 6.681 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.727E-001 L/mol-sec Kb Half-Life at pH 8: 29.416 days Kb Half-Life at pH 7: 294.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.107 (BCF = 1.281e+004) log Kow used: 6.24 (estimated) Volatilization from Water: Henry LC: 4.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.703E+008 hours (1.126E+007 days) Half-Life from Model Lake : 2.949E+009 hours (1.229E+008 days) Removal In Wastewater Treatment: Total removal: 92.95 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.17 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 0.102 21.1 1000 Water 2.84 900 1000 Soil 40.9 1.8e+003 1000 Sediment 56.2 8.1e+003 0 Persistence Time: 3.22e+003 hr
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