Try beta.chemspider
5-Methyl-4-phenyl-2-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-2,4-dihydro-3H-1,2,4-triazole-3-thione
S=C2N(\N=C(/N2c1ccccc1)C)CN4CCN(c3ncccc3)CC4
InChI=1S/C19H22N6S/c1-16-21-24(19(26)25(16)17-7-3-2-4-8-17)15-22-11-13-23(14-12-22)18-9-5-6-10-20-18/h2-10H,11-15H2,1H3
OFJABIANXWFGQB-UHFFFAOYSA-N
CSID:6506345, http://www.chemspider.com/Chemical-Structure.6506345.html (accessed 18:01, Jun 10, 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) = 5.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.94 (Adapted Stein & Brown method) Melting Pt (deg C): 227.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-011 (Modified Grain method) Subcooled liquid VP: 4.23E-009 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): 0.1692 log Kow used: 5.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.094E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.23 (KowWin est) Log Kaw used: -10.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3462 Biowin2 (Non-Linear Model) : 0.0221 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6333 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9346 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2520 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4148 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): 5.64E-007 Pa (4.23E-009 mm Hg) Log Koa (Koawin est ): 15.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.32 Octanol/air (Koa) model: 1.58E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 364.0498 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.154 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.369E+004 Log Koc: 4.640 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 = 3.324 (BCF = 2111) log Kow used: 5.23 (estimated) Volatilization from Water: Henry LC: 6.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.735E+009 hours (7.229E+007 days) Half-Life from Model Lake : 1.893E+010 hours (7.887E+008 days) Removal In Wastewater Treatment: Total removal: 83.77 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.05 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 0.000261 0.705 1000 Water 2.54 4.32e+003 1000 Soil 77.1 8.64e+003 1000 Sediment 20.3 3.89e+004 0 Persistence Time: 9.84e+003 hr
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