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Ethyl {[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}acetate
CCOC(=O)CSc1c(c(cc(n1)c2ccccc2)C(F)(F)F)C#N
InChI=1S/C17H13F3N2O2S/c1-2-24-15(23)10-25-16-12(9-21)13(17(18,19)20)8-14(22-16)11-6-4-3-5-7-11/h3-8H,2,10H2,1H3
NVNBHRDZBHKUDE-UHFFFAOYSA-N
CSID:959687, http://www.chemspider.com/Chemical-Structure.959687.html (accessed 18:55, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.22 (Adapted Stein & Brown method) Melting Pt (deg C): 180.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-008 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 0.7415 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.84941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.492E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -8.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.346 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5074 Biowin2 (Non-Linear Model) : 0.7352 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7423 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1947 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2048 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2670 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): 8.13E-005 Pa (6.1E-007 mm Hg) Log Koa (Koawin est ): 12.346 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0369 Octanol/air (Koa) model: 0.545 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.571 Mackay model : 0.747 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.5266 E-12 cm3/molecule-sec Half-Life = 1.639 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.666 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.94E+004 Log Koc: 4.900 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 = 2.508 (BCF = 321.9) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 1.63E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.875E+006 hours (2.865E+005 days) Half-Life from Model Lake : 7.5E+007 hours (3.125E+006 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 0.000743 39.3 1000 Water 3.89 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 2.6 3.89e+004 0 Persistence Time: 8.24e+003 hr
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