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6-(4-Methyl-1,2,5-oxadiazol-3-yl)-3H-pyrazolo[3,4-c][1,2,5]oxadiazole
Cc1c(non1)c2c-3no[nH]c3nn2
InChI=1S/C6H4N6O2/c1-2-3(10-13-9-2)4-5-6(8-7-4)12-14-11-5/h1H3,(H,8,12)
ZBRZNVQHWPQVKA-UHFFFAOYSA-N
CSID:4911626, http://www.chemspider.com/Chemical-Structure.4911626.html (accessed 05:56, Apr 24, 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) = 0.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.20 (Adapted Stein & Brown method) Melting Pt (deg C): 169.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.68E-007 (Modified Grain method) Subcooled liquid VP: 5.25E-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): 1.663e+004 log Kow used: 0.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.4092e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.554E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.54 (KowWin est) Log Kaw used: -7.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.337 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7107 Biowin2 (Non-Linear Model) : 0.7021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6997 (weeks-months) Biowin4 (Primary Survey Model) : 3.5020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1820 Biowin6 (MITI Non-Linear Model): 0.0622 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): 0.0007 Pa (5.25E-006 mm Hg) Log Koa (Koawin est ): 8.337 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00429 Octanol/air (Koa) model: 5.33E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.134 Mackay model : 0.255 Octanol/air (Koa) model: 0.00425 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.1360 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1520 Log Koc: 3.182 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: 0.54 (estimated) Volatilization from Water: Henry LC: 3.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.081E+006 hours (8.671E+004 days) Half-Life from Model Lake : 2.27E+007 hours (9.459E+005 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 0.00622 3.82 1000 Water 44.4 900 1000 Soil 55.5 1.8e+003 1000 Sediment 0.0881 8.1e+003 0 Persistence Time: 989 hr
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