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Ethyl 4-{[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-oxobutanoate
CCOC(=O)CC(=O)CSc1c(c(cc(n1)C(F)(F)F)C)C#N
InChI=1S/C14H13F3N2O3S/c1-3-22-12(21)5-9(20)7-23-13-10(6-18)8(2)4-11(19-13)14(15,16)17/h4H,3,5,7H2,1-2H3
QSKMFHRTFWJYCY-UHFFFAOYSA-N
CSID:1657129, http://www.chemspider.com/Chemical-Structure.1657129.html (accessed 23:25, Aug 5, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.45 (Adapted Stein & Brown method) Melting Pt (deg C): 159.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-007 (Modified Grain method) Subcooled liquid VP: 6.12E-006 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): 87.55 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 210.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.327E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -10.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4504 Biowin2 (Non-Linear Model) : 0.4087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6672 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1279 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4319 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7883 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): 0.000816 Pa (6.12E-006 mm Hg) Log Koa (Koawin est ): 12.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00368 Octanol/air (Koa) model: 0.288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.227 Octanol/air (Koa) model: 0.958 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6451 E-12 cm3/molecule-sec Half-Life = 1.399 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.789 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1060 Log Koc: 3.025 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec Kb Half-Life at pH 8: 14.890 days Kb Half-Life at pH 7: 148.896 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.749 (BCF = 5.609) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.896E+008 hours (2.873E+007 days) Half-Life from Model Lake : 7.523E+009 hours (3.135E+008 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 9.26e-006 33.6 1000 Water 26.7 4.32e+003 1000 Soil 73.2 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.71e+003 hr
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