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5-Nitro-2-benzofuran-1,3-dione
c1cc2c(cc1[N+](=O)[O-])C(=O)OC2=O
InChI=1S/C8H3NO5/c10-7-5-2-1-4(9(12)13)3-6(5)8(11)14-7/h1-3H
MMVIDXVHQANYAE-UHFFFAOYSA-N
CSID:201213, http://www.chemspider.com/Chemical-Structure.201213.html (accessed 04:36, Apr 26, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 325.82 (Adapted Stein & Brown method) Melting Pt (deg C): 98.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.39E-005 (Modified Grain method) Subcooled liquid VP: 0.00049 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): 473 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13099 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.044E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -5.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3506 Biowin2 (Non-Linear Model) : 0.0960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6028 (weeks-months) Biowin4 (Primary Survey Model) : 3.4607 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0253 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3357 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): 0.0653 Pa (0.00049 mm Hg) Log Koa (Koawin est ): 7.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.59E-005 Octanol/air (Koa) model: 1.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00166 Mackay model : 0.00366 Octanol/air (Koa) model: 0.00149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0936 E-12 cm3/molecule-sec Half-Life = 114.230 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.5 Log Koc: 1.097 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 = 0.753 (BCF = 5.657) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 2.5E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.255E+004 hours (1356 days) Half-Life from Model Lake : 3.552E+005 hours (1.48E+004 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 0.239 2.74e+003 1000 Water 25.6 900 1000 Soil 74.1 1.8e+003 1000 Sediment 0.0875 8.1e+003 0 Persistence Time: 1.31e+003 hr
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