Try beta.chemspider
4-Methyl-3-(methylsulfanyl)-5-(2-pyrrolidinyl)-4H-1,2,4-triazole
Cn1c(nnc1SC)C2CCCN2
InChI=1S/C8H14N4S/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2/h6,9H,3-5H2,1-2H3
OYYGTBRHLZMEHT-UHFFFAOYSA-N
CSID:561089, http://www.chemspider.com/Chemical-Structure.561089.html (accessed 04:40, Apr 26, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 324.02 (Adapted Stein & Brown method) Melting Pt (deg C): 119.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-005 (Modified Grain method) Subcooled liquid VP: 0.00054 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): 7.591e+004 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9292e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.124E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -8.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8070 Biowin2 (Non-Linear Model) : 0.7863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7854 (weeks ) Biowin4 (Primary Survey Model) : 3.6049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2058 Biowin6 (MITI Non-Linear Model): 0.0778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5273 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): 0.072 Pa (0.00054 mm Hg) Log Koa (Koawin est ): 9.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-005 Octanol/air (Koa) model: 0.000265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0015 Mackay model : 0.00332 Octanol/air (Koa) model: 0.0208 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.1459 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.473 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00241 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5477 Log Koc: 3.739 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: 0.91 (estimated) Volatilization from Water: Henry LC: 1.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.481E+006 hours (1.867E+005 days) Half-Life from Model Lake : 4.888E+007 hours (2.037E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00411 2.94 1000 Water 35.4 360 1000 Soil 64.6 720 1000 Sediment 0.0697 3.24e+003 0 Persistence Time: 600 hr
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