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Ethyl {[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetate
CCOC(=O)CSc1c(c(cc(n1)c2ccc(cc2)F)C(F)(F)F)C#N
InChI=1S/C17H12F4N2O2S/c1-2-25-15(24)9-26-16-12(8-22)13(17(19,20)21)7-14(23-16)10-3-5-11(18)6-4-10/h3-7H,2,9H2,1H3
FIJXAHJKKFLVSL-UHFFFAOYSA-N
CSID:923812, http://www.chemspider.com/Chemical-Structure.923812.html (accessed 15:10, Jun 16, 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) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.54 (Adapted Stein & Brown method) Melting Pt (deg C): 182.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-008 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 0.388 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77393 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.138E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -8.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4392 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2736 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1604 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1443 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): 9.48E-005 Pa (7.11E-007 mm Hg) Log Koa (Koawin est ): 12.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0316 Octanol/air (Koa) model: 0.741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.533 Mackay model : 0.717 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5392 E-12 cm3/molecule-sec Half-Life = 1.931 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.172 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.625 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.286E+005 Log Koc: 5.109 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.587E+000 L/mol-sec Kb Half-Life at pH 8: 5.055 days Kb Half-Life at pH 7: 50.545 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.662 (BCF = 459.3) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 1.9E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.041E+006 hours (2.517E+005 days) Half-Life from Model Lake : 6.59E+007 hours (2.746E+006 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.000773 46.3 1000 Water 3.71 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 4.11 3.89e+004 0 Persistence Time: 8.42e+003 hr
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