1-({Bis[(4-methyl-2-oxido-1,2,5-oxadiazol-3-yl)methyl]amino}oxy)ethanone
Cc1c([n+](on1)[O-])CN(Cc2c(no[n+]2[O-])C)OC(=O)C
InChI=1S/C10H13N5O6/c1-6-9(14(17)20-11-6)4-13(19-8(3)16)5-10-7(2)12-21-15(10)18/h4-5H2,1-3H3
AXEXXAANIFLMFH-UHFFFAOYSA-N
CSID:5052870, http://www.chemspider.com/Chemical-Structure.5052870.html (accessed 12:33, Mar 29, 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) = -0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.70 (Adapted Stein & Brown method) Melting Pt (deg C): 178.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-009 (Modified Grain method) Subcooled liquid VP: 7.69E-008 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): 2679 log Kow used: -0.77 (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]: 2.900E-013 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) : 0.7135 Biowin2 (Non-Linear Model) : 0.4713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3837 (weeks-months) Biowin4 (Primary Survey Model) : 3.2760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2122 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0017 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): 1.03E-005 Pa (7.69E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.293 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.9666 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.396 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 315 Log Koc: 2.498 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.580E-001 L/mol-sec Kb Half-Life at pH 8: 12.192 days Kb Half-Life at pH 7: 121.922 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.77 (estimated) Volatilization from Water: Henry LC: 2.9E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.504E+009 hours (1.46E+008 days) Half-Life from Model Lake : 3.823E+010 hours (1.593E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 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 6.08e-005 2.79 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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