5-Nitro-1,3-benzoxazole
[O-][N+](=O)c1cc2ncoc2cc1 CopyCopied
InChI=1S/C7H4N2O3/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H CopyCopied
MNEOLRFGVQZMLA-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
5-nitrobenzo[d]oxazole
5-nitrobenzoxazole
70886-33-8 [RN]
ZINC01395451 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.04 (Adapted Stein & Brown method) Melting Pt (deg C): 95.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000657 (Modified Grain method) Subcooled liquid VP: 0.00314 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): 1302 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1595.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.090E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -6.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3644 Biowin2 (Non-Linear Model) : 0.1382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6669 (weeks-months) Biowin4 (Primary Survey Model) : 3.5026 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0692 Biowin6 (MITI Non-Linear Model): 0.0157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2403 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): 0.419 Pa (0.00314 mm Hg) Log Koa (Koawin est ): 8.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E-006 Octanol/air (Koa) model: 7.67E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000259 Mackay model : 0.000573 Octanol/air (Koa) model: 0.0061 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.1248 E-12 cm3/molecule-sec Half-Life = 9.509 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 114.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1149 Log Koc: 3.060 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 = 0.483 (BCF = 3.04) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 2.71E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.768E+005 hours (1.153E+004 days) Half-Life from Model Lake : 3.019E+006 hours (1.258E+005 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 0.0306 228 1000 Water 32.2 900 1000 Soil 67.7 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.2e+003 hr
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