3-Methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
O=C(O)c1nn2c(nnc2s1)C CopyCopied
InChI=1S/C5H4N4O2S/c1-2-6-7-5-9(2)8-3(12-5)4(10)11/h1H3,(H,10,11) CopyCopied
RWILIFMVODPSPY-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
AIDS126505 [DBID]
AIDS-126505 [DBID]
NSC113440 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.47 (Adapted Stein & Brown method) Melting Pt (deg C): 158.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-007 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 2.542e+004 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.618E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -11.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8914 Biowin2 (Non-Linear Model) : 0.9675 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8052 (weeks ) Biowin4 (Primary Survey Model) : 3.5212 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5827 Biowin6 (MITI Non-Linear Model): 0.4902 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7299 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00279 Pa (2.09E-005 mm Hg) Log Koa (Koawin est ): 12.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00108 Octanol/air (Koa) model: 0.311 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0374 Mackay model : 0.0793 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.6360 E-12 cm3/molecule-sec Half-Life = 2.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.686 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0584 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: 0.37 (estimated) Volatilization from Water: Henry LC: 4.52E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.758E+010 hours (7.324E+008 days) Half-Life from Model Lake : 1.918E+011 hours (7.99E+009 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 1.1e-006 55.4 1000 Water 37.8 360 1000 Soil 62.1 720 1000 Sediment 0.0707 3.24e+003 0 Persistence Time: 587 hr
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