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1-(9H-Fluoren-2-yl)-2-{[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
c1ccc(cc1)n2c(nnc2SCC(=O)c3ccc-4c(c3)Cc5c4cccc5)c6ccco6
InChI=1S/C27H19N3O2S/c31-24(19-12-13-23-20(16-19)15-18-7-4-5-10-22(18)23)17-33-27-29-28-26(25-11-6-14-32-25)30(27)21-8-2-1-3-9-21/h1-14,16H,15,17H2
YDRZYKMYBIVNJX-UHFFFAOYSA-N
CSID:893631, http://www.chemspider.com/Chemical-Structure.893631.html (accessed 00:44, Jul 8, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.18 (Adapted Stein & Brown method) Melting Pt (deg C): 266.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-014 (Modified Grain method) Subcooled liquid VP: 2.96E-011 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): 0.01592 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.467E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -14.433 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7231 Biowin2 (Non-Linear Model) : 0.1898 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1304 (months ) Biowin4 (Primary Survey Model) : 3.1133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3966 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7992 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): 3.95E-009 Pa (2.96E-011 mm Hg) Log Koa (Koawin est ): 20.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 760 Octanol/air (Koa) model: 4.4E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.4849 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.788 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.460000 E-17 cm3/molecule-sec Half-Life = 0.079 Days (at 7E11 mol/cm3) Half-Life = 1.902 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.498E+007 Log Koc: 7.813 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 = 3.785 (BCF = 6096) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 9.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.375E+013 hours (5.728E+011 days) Half-Life from Model Lake : 1.5E+014 hours (6.249E+012 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 1.39e-005 0.608 1000 Water 2.89 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 43.6 1.3e+004 0 Persistence Time: 4.91e+003 hr
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