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4-Methyl-1,2,5-oxadiazole-3-carbohydrazide 5-oxide
CC1=[N+](ON=C1C(=O)NN)[O-]
InChI=1S/C4H6N4O3/c1-2-3(4(9)6-5)7-11-8(2)10/h5H2,1H3,(H,6,9)
MCSNAXPUEZZHNA-UHFFFAOYSA-N
CSID:10567338, http://www.chemspider.com/Chemical-Structure.10567338.html (accessed 06:34, Jun 13, 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) = -1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.19 (Adapted Stein & Brown method) Melting Pt (deg C): 147.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method) Subcooled liquid VP: 1.81E-005 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): 3.52e+004 log Kow used: -1.19 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.127E-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) : 0.7265 Biowin2 (Non-Linear Model) : 0.7902 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7727 (weeks ) Biowin4 (Primary Survey Model) : 3.5496 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0928 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4643 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): 0.00241 Pa (1.81E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00124 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.043 Mackay model : 0.0905 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7760 E-12 cm3/molecule-sec Half-Life = 1.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0667 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16 Log Koc: 1.204 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: -1.19 (estimated) Volatilization from Water: Henry LC: 6.13E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.205E+008 hours (5.023E+006 days) Half-Life from Model Lake : 1.315E+009 hours (5.479E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000152 26.3 1000 Water 39 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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