7-(Methylsulfanyl)-3-nitro[1,2,4]triazolo[5,1-c][1,2,4]triazin-4(6H)-one
CSc1[nH]n2c(=O)c(nnc2n1)[N+](=O)[O-]
InChI=1S/C5H4N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,6,8,9)
IDVQGNMSSHPZSJ-UHFFFAOYSA-N
CSID:2367718, http://www.chemspider.com/Chemical-Structure.2367718.html (accessed 17:29, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.74 (Adapted Stein & Brown method) Melting Pt (deg C): 208.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-010 (Modified Grain method) Subcooled liquid VP: 4.44E-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): 3494 log Kow used: 0.66 (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 : 1.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.288E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -15.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6389 Biowin2 (Non-Linear Model) : 0.4424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6949 (weeks-months) Biowin4 (Primary Survey Model) : 3.5185 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3393 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7565 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): 5.92E-006 Pa (4.44E-008 mm Hg) Log Koa (Koawin est ): 15.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.507 Octanol/air (Koa) model: 1.71E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.8908 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.785 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 529 Log Koc: 2.723 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: 0.66 (estimated) Volatilization from Water: Henry LC: 1.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.528E+013 hours (2.303E+012 days) Half-Life from Model Lake : 6.03E+014 hours (2.513E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.14e-009 3.57 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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