Try beta.chemspider
1,2,3,4-Thiatriazol-5-amine
c1(nnns1)N
InChI=1S/CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5)
NFSGFYBDMKUQJA-UHFFFAOYSA-N
CSID:214029, http://www.chemspider.com/Chemical-Structure.214029.html (accessed 22:35, Aug 2, 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) = -0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.13 (Adapted Stein & Brown method) Melting Pt (deg C): 87.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00356 (Modified Grain method) Subcooled liquid VP: 0.0142 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): 5.689e+005 log Kow used: -0.81 (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: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.408E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.81 (KowWin est) Log Kaw used: -6.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.179 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4652 Biowin2 (Non-Linear Model) : 0.4138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8386 (weeks ) Biowin4 (Primary Survey Model) : 3.5920 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2507 Biowin6 (MITI Non-Linear Model): 0.1613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5583 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): 1.89 Pa (0.0142 mm Hg) Log Koa (Koawin est ): 6.179 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-006 Octanol/air (Koa) model: 3.71E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-005 Mackay model : 0.000127 Octanol/air (Koa) model: 2.97E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6454 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.321 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.2E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.28 Log Koc: 1.385 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: -0.81 (estimated) Volatilization from Water: Henry LC: 2.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.357E+005 hours (9821 days) Half-Life from Model Lake : 2.571E+006 hours (1.071E+005 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 0.0554 6.64 1000 Water 39.5 360 1000 Soil 60.4 720 1000 Sediment 0.0723 3.24e+003 0 Persistence Time: 556 hr
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