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- Double-bond stereo
(5Z)-5-(Hydroxyimino)-6,7-dihydro-2,1,3-benzoxadiazol-4(5H)-one 1-oxide
C1C/C(=N/O)/C(=O)c2c1[n+](on2)[O-]
InChI=1S/C6H5N3O4/c10-6-3(7-11)1-2-4-5(6)8-13-9(4)12/h11H,1-2H2/b7-3-
MAQISRHOCSWQOP-CLTKARDFSA-N
CSID:4920276, http://www.chemspider.com/Chemical-Structure.4920276.html (accessed 02:18, Jul 7, 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) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.29 (Adapted Stein & Brown method) Melting Pt (deg C): 146.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-007 (Modified Grain method) Subcooled liquid VP: 2.17E-006 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): 2.781e+004 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.098E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7214 Biowin2 (Non-Linear Model) : 0.6267 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6949 (weeks-months) Biowin4 (Primary Survey Model) : 3.4913 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2461 Biowin6 (MITI Non-Linear Model): 0.1365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2024 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): 0.000289 Pa (2.17E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0104 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.272 Mackay model : 0.453 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7692 E-12 cm3/molecule-sec Half-Life = 1.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.138 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.363 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.31 Log Koc: 1.727 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 = 0.500 (BCF = 3.162) log Kow used: 0.32 (estimated) Volatilization from Water: Henry LC: 1.1E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.238E+008 hours (3.016E+007 days) Half-Life from Model Lake : 7.896E+009 hours (3.29E+008 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.19e-005 26.3 1000 Water 45.1 900 1000 Soil 54.8 1.8e+003 1000 Sediment 0.0883 8.1e+003 0 Persistence Time: 991 hr
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