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1,4-Dihydroxyoctahydro-2,3-quinoxalinedione
C1CCC2C(C1)N(C(=O)C(=O)N2O)O
InChI=1S/C8H12N2O4/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h5-6,13-14H,1-4H2
QBIMPGNQKASPJE-UHFFFAOYSA-N
CSID:2011772, http://www.chemspider.com/Chemical-Structure.2011772.html (accessed 14:14, Jun 16, 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) = -1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.43 (Adapted Stein & Brown method) Melting Pt (deg C): 189.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.12E-011 (Modified Grain method) Subcooled liquid VP: 2.18E-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): 1.599e+004 log Kow used: -1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.787E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.02 (KowWin est) Log Kaw used: -14.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6522 Biowin2 (Non-Linear Model) : 0.5414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7568 (weeks ) Biowin4 (Primary Survey Model) : 3.5589 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2204 Biowin6 (MITI Non-Linear Model): 0.0713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4349 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): 2.91E-007 Pa (2.18E-009 mm Hg) Log Koa (Koawin est ): 13.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.3 Octanol/air (Koa) model: 3.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.7194 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.149 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 : 31.49 Log Koc: 1.498 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: -1.02 (estimated) Volatilization from Water: Henry LC: 1.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.454E+012 hours (1.856E+011 days) Half-Life from Model Lake : 4.859E+013 hours (2.024E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.27e-006 4.3 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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