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- Non-standard isotope
(3-~2~H)Quinoxaline 1-oxide
[2H]c1c[n+](c2ccccc2n1)[O-]
InChI=1S/C8H6N2O/c11-10-6-5-9-7-3-1-2-4-8(7)10/h1-6H/i5D
OARGFWQSVACNCO-UICOGKGYSA-N
CSID:10248475, http://www.chemspider.com/Chemical-Structure.10248475.html (accessed 06:03, Jun 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.81 (Adapted Stein & Brown method) Melting Pt (deg C): 92.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000187 (Modified Grain method) Subcooled liquid VP: 0.000832 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): 2.235e+004 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.620E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6775 Biowin2 (Non-Linear Model) : 0.7149 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8740 (weeks ) Biowin4 (Primary Survey Model) : 3.6354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3237 Biowin6 (MITI Non-Linear Model): 0.2686 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2635 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): 0.111 Pa (0.000832 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000976 Mackay model : 0.00216 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1400 E-12 cm3/molecule-sec Half-Life = 4.998 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 59.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00157 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 329.3 Log Koc: 2.518 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 = 0.500 (BCF = 3.162) log Kow used: 0.64 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.384E+005 hours (1.827E+004 days) Half-Life from Model Lake : 4.783E+006 hours (1.993E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.0371 120 1000 Water 36.9 360 1000 Soil 63 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 591 hr
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