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Methyl {[5-(trifluoromethyl)-2-pyridinyl]sulfonyl}acetate
COC(=O)CS(=O)(=O)c1ccc(cn1)C(F)(F)F
InChI=1S/C9H8F3NO4S/c1-17-8(14)5-18(15,16)7-3-2-6(4-13-7)9(10,11)12/h2-4H,5H2,1H3
PCBZIMCRNCIBHJ-UHFFFAOYSA-N
CSID:2079413, http://www.chemspider.com/Chemical-Structure.2079413.html (accessed 17:04, Apr 26, 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) = 0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.33 (Adapted Stein & Brown method) Melting Pt (deg C): 119.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-005 (Modified Grain method) Subcooled liquid VP: 0.000249 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): 9809 log Kow used: 0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4513e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.102E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.23 (KowWin est) Log Kaw used: -7.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1119 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9864 (months ) Biowin4 (Primary Survey Model) : 3.3749 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3064 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3091 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): 0.0332 Pa (0.000249 mm Hg) Log Koa (Koawin est ): 7.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E-005 Octanol/air (Koa) model: 7.78E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00325 Mackay model : 0.00718 Octanol/air (Koa) model: 0.000622 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.4919 E-12 cm3/molecule-sec Half-Life = 4.292 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 51.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 458.6 Log Koc: 2.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.553E+000 L/mol-sec Kb Half-Life at pH 8: 2.258 days Kb Half-Life at pH 7: 22.578 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.23 (estimated) Volatilization from Water: Henry LC: 1.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.522E+005 hours (3.134E+004 days) Half-Life from Model Lake : 8.205E+006 hours (3.419E+005 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0151 103 1000 Water 48.3 1.44e+003 1000 Soil 51.6 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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