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2-{[4-Ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CCn1c(nnc1SCC(=O)c2ccc(cc2)F)c3ccco3
InChI=1S/C16H14FN3O2S/c1-2-20-15(14-4-3-9-22-14)18-19-16(20)23-10-13(21)11-5-7-12(17)8-6-11/h3-9H,2,10H2,1H3
SKEHIJBYUJOMQS-UHFFFAOYSA-N
CSID:749486, http://www.chemspider.com/Chemical-Structure.749486.html (accessed 23:46, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.97 (Adapted Stein & Brown method) Melting Pt (deg C): 189.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-009 (Modified Grain method) Subcooled liquid VP: 4.92E-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): 6.83 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.491 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.988E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -9.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2134 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0375 (months ) Biowin4 (Primary Survey Model) : 3.3609 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0182 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2514 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): 6.56E-005 Pa (4.92E-007 mm Hg) Log Koa (Koawin est ): 12.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0457 Octanol/air (Koa) model: 1.56 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.623 Mackay model : 0.785 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.2499 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.106E+005 Log Koc: 5.323 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 = 1.228 (BCF = 16.89) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.105E+007 hours (2.961E+006 days) Half-Life from Model Lake : 7.751E+008 hours (3.23E+007 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.000235 3.24 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.979 1.3e+004 0 Persistence Time: 2.84e+003 hr
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