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6-Chloro-3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methylimidazo[1,5-a]quinoxalin-4(5H)-one
Cn1c2c(cccc2Cl)n3cnc(c3c1=O)c4nc(on4)C5CC5
InChI=1S/C16H12ClN5O2/c1-21-12-9(17)3-2-4-10(12)22-7-18-11(13(22)16(21)23)14-19-15(24-20-14)8-5-6-8/h2-4,7-8H,5-6H2,1H3
XOBLLFRVHOSIPK-UHFFFAOYSA-N
CSID:116792, http://www.chemspider.com/Chemical-Structure.116792.html (accessed 02:21, Apr 24, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.25 (Adapted Stein & Brown method) Melting Pt (deg C): 233.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 95.86 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 440.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.113E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -12.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.539 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7383 Biowin2 (Non-Linear Model) : 0.3944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1417 (months ) Biowin4 (Primary Survey Model) : 3.3910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1200 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4634 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): 2.57E-007 Pa (1.93E-009 mm Hg) Log Koa (Koawin est ): 14.539 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.7 Octanol/air (Koa) model: 84.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.8114 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.564960 E-17 cm3/molecule-sec Half-Life = 0.732 Days (at 7E11 mol/cm3) Half-Life = 17.575 Hrs 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 : 1665 Log Koc: 3.221 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 = 0.977 (BCF = 9.487) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 1.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012E+011 hours (4.215E+009 days) Half-Life from Model Lake : 1.104E+012 hours (4.598E+010 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 5.02e-005 2.35 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.098 1.3e+004 0 Persistence Time: 2.07e+003 hr
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