Try beta.chemspider
5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2(1H)-thione
Cc1cc(n2c(n1)nc(=S)[nH]2)C
InChI=1S/C7H8N4S/c1-4-3-5(2)11-6(8-4)9-7(12)10-11/h3H,1-2H3,(H,10,12)
PZXUJTDXOFHNKC-UHFFFAOYSA-N
CSID:625839, http://www.chemspider.com/Chemical-Structure.625839.html (accessed 15:31, Jun 14, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.18 (Adapted Stein & Brown method) Melting Pt (deg C): 144.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.47E-006 (Modified Grain method) Subcooled liquid VP: 0.000105 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): 258.1 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.945E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -5.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6617 Biowin2 (Non-Linear Model) : 0.6105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8009 (weeks ) Biowin4 (Primary Survey Model) : 3.5877 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1900 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6034 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 8.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 3.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.00305 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.4433 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.112 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 193.6 Log Koc: 2.287 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 = 1.399 (BCF = 25.06) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 8.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9303 hours (387.6 days) Half-Life from Model Lake : 1.016E+005 hours (4233 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.185 2.04 1000 Water 25.3 360 1000 Soil 74.3 720 1000 Sediment 0.259 3.24e+003 0 Persistence Time: 475 hr
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