Try beta.chemspider
4-Methyl-5-(2-methyl-1,3-thiazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1nc(cs1)c2n[nH]c(=S)n2C
InChI=1S/C7H8N4S2/c1-4-8-5(3-13-4)6-9-10-7(12)11(6)2/h3H,1-2H3,(H,10,12)
HQUIWKXTZWQYJT-UHFFFAOYSA-N
CSID:2025568, http://www.chemspider.com/Chemical-Structure.2025568.html (accessed 20:04, Jul 6, 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) = 2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.24 (Adapted Stein & Brown method) Melting Pt (deg C): 175.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.86E-008 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 434.6 log Kow used: 2.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 380.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.409E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.27 (KowWin est) Log Kaw used: -8.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.027 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9113 Biowin2 (Non-Linear Model) : 0.9631 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6010 (weeks-months) Biowin4 (Primary Survey Model) : 3.6784 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2573 Biowin6 (MITI Non-Linear Model): 0.0936 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2786 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): 0.000336 Pa (2.52E-006 mm Hg) Log Koa (Koawin est ): 11.027 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00893 Octanol/air (Koa) model: 0.0261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.244 Mackay model : 0.417 Octanol/air (Koa) model: 0.676 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.1818 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.957 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 364.5 Log Koc: 2.562 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 = 1.049 (BCF = 11.18) log Kow used: 2.27 (estimated) Volatilization from Water: Henry LC: 4.28E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.993E+007 hours (8.305E+005 days) Half-Life from Model Lake : 2.174E+008 hours (9.06E+006 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.49 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 0.000532 1.91 1000 Water 18.8 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 1.55e+003 hr
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