Try beta.chemspider
1-(5-Chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)-1H-imidazo[4,5-b]quinoxaline
COc1cc(c(cc1n2c3c(nc4ccccc4n3)nc2c5ccc(cc5)Cl)Cl)OC
InChI=1S/C23H16Cl2N4O2/c1-30-19-12-20(31-2)18(11-15(19)25)29-22(13-7-9-14(24)10-8-13)28-21-23(29)27-17-6-4-3-5-16(17)26-21/h3-12H,1-2H3
TUPQVOPKIOFBSX-UHFFFAOYSA-N
CSID:3556194, http://www.chemspider.com/Chemical-Structure.3556194.html (accessed 13:53, Aug 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 650.15 (Adapted Stein & Brown method) Melting Pt (deg C): 282.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.98E-015 (Modified Grain method) Subcooled liquid VP: 3.55E-012 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): 0.003144 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.406E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -15.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4317 Biowin2 (Non-Linear Model) : 0.0505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6724 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1447 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7259 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): 4.73E-010 Pa (3.55E-012 mm Hg) Log Koa (Koawin est ): 20.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E+003 Octanol/air (Koa) model: 1.26E+008 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 = 61.7155 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.080 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 : 2.677E+005 Log Koc: 5.428 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.409 (BCF = 2566) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.196E+014 hours (4.983E+012 days) Half-Life from Model Lake : 1.305E+015 hours (5.436E+013 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 6.89e-006 4.16 1000 Water 2.28 4.32e+003 1000 Soil 74.9 8.64e+003 1000 Sediment 22.8 3.89e+004 0 Persistence Time: 1.05e+004 hr
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