Try beta.chemspider
4-{4-Phenyl-5-[(2-phenylethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}pyridine
c1ccc(cc1)CCSc2nnc(n2c3ccccc3)c4ccncc4
InChI=1S/C21H18N4S/c1-3-7-17(8-4-1)13-16-26-21-24-23-20(18-11-14-22-15-12-18)25(21)19-9-5-2-6-10-19/h1-12,14-15H,13,16H2
WCUSMNMIPHHBII-UHFFFAOYSA-N
CSID:912852, http://www.chemspider.com/Chemical-Structure.912852.html (accessed 06:17, Apr 25, 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) = 4.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.56 (Adapted Stein & Brown method) Melting Pt (deg C): 223.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.18E-011 (Modified Grain method) Subcooled liquid VP: 6.92E-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): 0.3467 log Kow used: 4.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.047E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.92 (KowWin est) Log Kaw used: -13.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7332 Biowin2 (Non-Linear Model) : 0.6120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1620 (months ) Biowin4 (Primary Survey Model) : 3.2531 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2790 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4817 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): 9.23E-007 Pa (6.92E-009 mm Hg) Log Koa (Koawin est ): 18.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.25 Octanol/air (Koa) model: 2.87E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0848 E-12 cm3/molecule-sec Half-Life = 0.560 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.725 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.178E+006 Log Koc: 6.791 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 = 3.088 (BCF = 1224) log Kow used: 4.92 (estimated) Volatilization from Water: Henry LC: 1.74E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.371E+011 hours (2.654E+010 days) Half-Life from Model Lake : 6.95E+012 hours (2.896E+011 days) Removal In Wastewater Treatment: Total removal: 75.01 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.35 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 1.32e-006 13.4 1000 Water 6.46 1.44e+003 1000 Soil 77 2.88e+003 1000 Sediment 16.5 1.3e+004 0 Persistence Time: 3.41e+003 hr
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