Try beta.chemspider
5-Nitro-1,3-benzodioxole
c1cc2c(cc1[N+](=O)[O-])OCO2
InChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
SNWQAKNKGGOVMO-UHFFFAOYSA-N
CSID:68307, http://www.chemspider.com/Chemical-Structure.68307.html (accessed 16:53, May 21, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.89 (Adapted Stein & Brown method) Melting Pt (deg C): 77.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00197 (Modified Grain method) Subcooled liquid VP: 0.00626 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): 650.4 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.934 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-008 atm-m3/mole Group Method: 5.87E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.660E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -5.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6268 Biowin2 (Non-Linear Model) : 0.9324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5440 (weeks-months) Biowin4 (Primary Survey Model) : 3.6525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4622 Biowin6 (MITI Non-Linear Model): 0.1885 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5717 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): 0.835 Pa (0.00626 mm Hg) Log Koa (Koawin est ): 7.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E-006 Octanol/air (Koa) model: 1.8E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00013 Mackay model : 0.000287 Octanol/air (Koa) model: 0.00144 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5126 E-12 cm3/molecule-sec Half-Life = 2.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.443 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000209 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 59.44 Log Koc: 1.774 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 = 0.742 (BCF = 5.52) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 0.000587 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.609 hours Half-Life from Model Lake : 136.9 hours (5.702 days) Removal In Wastewater Treatment: Total removal: 22.05 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.71 percent Total to Air: 20.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 13.9 56.9 1000 Water 41.3 900 1000 Soil 44.7 1.8e+003 1000 Sediment 0.138 8.1e+003 0 Persistence Time: 250 hr
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