Try beta.chemspider
3-Chloro-6-[3-(4-fluorophenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
c1cc(ccc1c2nnc(n2c3ccc4c(c3)sc(c4Cl)C(=O)O)S)F
InChI=1S/C17H9ClFN3O2S2/c18-13-11-6-5-10(7-12(11)26-14(13)16(23)24)22-15(20-21-17(22)25)8-1-3-9(19)4-2-8/h1-7H,(H,21,25)(H,23,24)
PNSKQUARDFXFAX-UHFFFAOYSA-N
CSID:12600627, http://www.chemspider.com/Chemical-Structure.12600627.html (accessed 00:50, Apr 30, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 590.77 (Adapted Stein & Brown method) Melting Pt (deg C): 255.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-013 (Modified Grain method) Subcooled liquid VP: 1.28E-010 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): 0.1059 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.087887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.012E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -14.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2612 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7766 (months ) Biowin4 (Primary Survey Model) : 3.1181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0372 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0314 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): 1.71E-008 Pa (1.28E-010 mm Hg) Log Koa (Koawin est ): 19.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 176 Octanol/air (Koa) model: 2.38E+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 = 7.1788 E-12 cm3/molecule-sec Half-Life = 1.490 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.879 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.114E+005 Log Koc: 5.493 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 = 0.750 (BCF = 5.623) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 3.82E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.088E+013 hours (1.287E+012 days) Half-Life from Model Lake : 3.368E+014 hours (1.403E+013 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.94 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 1.67e-006 35.8 1000 Water 5.42 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 24.3 1.3e+004 0 Persistence Time: 3.74e+003 hr
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