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3-[4-Allyl-5-(benzylsulfanyl)-4H-1,2,4-triazol-3-yl]pyridine
C=CCn1c(nnc1SCc2ccccc2)c3cccnc3
InChI=1S/C17H16N4S/c1-2-11-21-16(15-9-6-10-18-12-15)19-20-17(21)22-13-14-7-4-3-5-8-14/h2-10,12H,1,11,13H2
TZMADBVWRWQIRF-UHFFFAOYSA-N
CSID:842654, http://www.chemspider.com/Chemical-Structure.842654.html (accessed 18:02, Apr 24, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.70 (Adapted Stein & Brown method) Melting Pt (deg C): 191.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-009 (Modified Grain method) Subcooled liquid VP: 3.76E-007 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): 3.76 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.399 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.285E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5742 Biowin2 (Non-Linear Model) : 0.2298 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3255 (weeks-months) Biowin4 (Primary Survey Model) : 3.3889 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1526 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6345 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): 5.01E-005 Pa (3.76E-007 mm Hg) Log Koa (Koawin est ): 13.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0598 Octanol/air (Koa) model: 6.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.684 Mackay model : 0.827 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1070 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.200 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.118E+005 Log Koc: 5.709 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 = 2.424 (BCF = 265.4) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+008 hours (4.242E+006 days) Half-Life from Model Lake : 1.111E+009 hours (4.627E+007 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.000291 5 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.9e+003 hr
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