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5-(4-Morpholinyl)-4-nitro-2,1,3-benzoxadiazole 1-oxide
c1cc(c(c2c1[n+](on2)[O-])[N+](=O)[O-])N3CCOCC3
InChI=1S/C10H10N4O5/c15-13(16)10-8(12-3-5-18-6-4-12)2-1-7-9(10)11-19-14(7)17/h1-2H,3-6H2
OYEHJNRIJIHZTH-UHFFFAOYSA-N
CSID:3110594, http://www.chemspider.com/Chemical-Structure.3110594.html (accessed 03:23, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.81 (Adapted Stein & Brown method) Melting Pt (deg C): 175.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-008 (Modified Grain method) Subcooled liquid VP: 4.93E-007 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): 1025 log Kow used: 1.03 (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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.631E-012 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) : -0.2373 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1756 (months ) Biowin4 (Primary Survey Model) : 3.0561 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2585 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3810 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): 6.57E-005 Pa (4.93E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0456 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.622 Mackay model : 0.785 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.3957 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 248.9 Log Koc: 2.396 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 = 0.090 (BCF = 1.232) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 4.63E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.067E+008 hours (8.611E+006 days) Half-Life from Model Lake : 2.255E+009 hours (9.394E+007 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000154 3.01 1000 Water 42.9 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 0.0923 1.3e+004 0 Persistence Time: 1.29e+003 hr
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