4-Nitro-1,2-oxazol-5(2H)-one
[O-][N+](=O)C=1C(=O)ONC=1
InChI=1S/C3H2N2O4/c6-3-2(5(7)8)1-4-9-3/h1,4H
QDMJTLBMWVNWCS-UHFFFAOYSA-N
CSID:9053656, http://www.chemspider.com/Chemical-Structure.9053656.html (accessed 10:46, Apr 19, 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) = -2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.25 (Adapted Stein & Brown method) Melting Pt (deg C): 87.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000702 (Modified Grain method) Subcooled liquid VP: 0.00279 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): 1e+006 log Kow used: -2.09 (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: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.201E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.09 (KowWin est) Log Kaw used: -7.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.640 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6856 Biowin2 (Non-Linear Model) : 0.7617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9118 (weeks ) Biowin4 (Primary Survey Model) : 3.6601 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3314 Biowin6 (MITI Non-Linear Model): 0.2314 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7626 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): 0.372 Pa (0.00279 mm Hg) Log Koa (Koawin est ): 5.640 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.06E-006 Octanol/air (Koa) model: 1.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000291 Mackay model : 0.000645 Octanol/air (Koa) model: 8.57E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.7798 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.922 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.017500 E-17 cm3/molecule-sec Half-Life = 65.486 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000468 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.108 Log Koc: 0.909 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: -2.09 (estimated) Volatilization from Water: Henry LC: 4.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.467E+006 hours (6.115E+004 days) Half-Life from Model Lake : 1.601E+007 hours (6.67E+005 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 0.0105 3.84 1000 Water 39.2 360 1000 Soil 60.7 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 571 hr
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