Try beta.chemspider
4-Nitro-2,1,3-benzoxadiazol-5-amine
c1cc2c(c(c1N)[N+](=O)[O-])non2
InChI=1S/C6H4N4O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H,7H2
REYOCEWWSNTXIK-UHFFFAOYSA-N
CSID:483191, http://www.chemspider.com/Chemical-Structure.483191.html (accessed 21:42, Apr 23, 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) = 1.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.38 (Adapted Stein & Brown method) Melting Pt (deg C): 140.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-005 (Modified Grain method) Subcooled liquid VP: 0.000161 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): 1251 log Kow used: 1.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24990 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.065E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.92 (KowWin est) Log Kaw used: -7.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1230 Biowin2 (Non-Linear Model) : 0.0186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4966 (weeks-months) Biowin4 (Primary Survey Model) : 3.3711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1526 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1533 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): 0.0215 Pa (0.000161 mm Hg) Log Koa (Koawin est ): 9.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00014 Octanol/air (Koa) model: 0.000887 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00502 Mackay model : 0.0111 Octanol/air (Koa) model: 0.0663 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9446 E-12 cm3/molecule-sec Half-Life = 1.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.350 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00804 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 210.2 Log Koc: 2.323 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 = 0.781 (BCF = 6.044) log Kow used: 1.92 (estimated) Volatilization from Water: Henry LC: 5.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+006 hours (5.815E+004 days) Half-Life from Model Lake : 1.523E+007 hours (6.344E+005 days) Removal In Wastewater Treatment: Total removal: 2.18 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.00557 28.7 1000 Water 24.6 900 1000 Soil 75.3 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.38e+003 hr
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