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1-Hexyl-2-phenyl-1H-imidazo[4,5-b]quinoxaline
n1c4ccccc4nc2nc(n(c12)CCCCCC)c3ccccc3
InChI=1S/C21H22N4/c1-2-3-4-10-15-25-20(16-11-6-5-7-12-16)24-19-21(25)23-18-14-9-8-13-17(18)22-19/h5-9,11-14H,2-4,10,15H2,1H3
FPVBNRSEAVCTTA-UHFFFAOYSA-N
CSID:5782638, http://www.chemspider.com/Chemical-Structure.5782638.html (accessed 03:26, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-011 (Modified Grain method) Subcooled liquid VP: 2.09E-009 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): 0.02649 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30059 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.970E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -8.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8268 Biowin2 (Non-Linear Model) : 0.8765 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7893 (weeks ) Biowin4 (Primary Survey Model) : 3.6450 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0505 Biowin6 (MITI Non-Linear Model): 0.0226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0720 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): 2.79E-007 Pa (2.09E-009 mm Hg) Log Koa (Koawin est ): 13.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.8 Octanol/air (Koa) model: 6.04 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.1207 E-12 cm3/molecule-sec Half-Life = 0.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.551 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.853E+005 Log Koc: 5.268 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 = 3.246 (BCF = 1762) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 1.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.124E+006 hours (3.385E+005 days) Half-Life from Model Lake : 8.863E+007 hours (3.693E+006 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.339 11.1 1000 Water 14.2 360 1000 Soil 64.6 720 1000 Sediment 20.9 3.24e+003 0 Persistence Time: 751 hr
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