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6-Nitro-1,3-benzodioxol-5-amine
c1c(c(cc2c1OCO2)[N+](=O)[O-])N
InChI=1S/C7H6N2O4/c8-4-1-6-7(13-3-12-6)2-5(4)9(10)11/h1-2H,3,8H2
TXZJXBGDLONQGP-UHFFFAOYSA-N
CSID:523870, http://www.chemspider.com/Chemical-Structure.523870.html (accessed 13:10, Apr 25, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.46 (Adapted Stein & Brown method) Melting Pt (deg C): 115.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-005 (Modified Grain method) Subcooled liquid VP: 0.000382 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): 899 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-010 atm-m3/mole Group Method: 2.39E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.290E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -8.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3859 Biowin2 (Non-Linear Model) : 0.6232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3759 (weeks-months) Biowin4 (Primary Survey Model) : 3.5224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2516 Biowin6 (MITI Non-Linear Model): 0.0377 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3894 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): 0.0509 Pa (0.000382 mm Hg) Log Koa (Koawin est ): 10.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.89E-005 Octanol/air (Koa) model: 0.00378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00212 Mackay model : 0.00469 Octanol/air (Koa) model: 0.232 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.5331 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.983 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00341 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.42 Log Koc: 1.215 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 = 0.902 (BCF = 7.978) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.137E+006 hours (1.724E+005 days) Half-Life from Model Lake : 4.513E+007 hours (1.88E+006 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00176 1.97 1000 Water 21.7 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.0926 8.1e+003 0 Persistence Time: 1.44e+003 hr
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