Try beta.chemspider
4-{[4-(Trifluoromethyl)benzyl]oxy}thiomorpholine 1,1-dioxide
c1cc(ccc1CON2CCS(=O)(=O)CC2)C(F)(F)F
InChI=1S/C12H14F3NO3S/c13-12(14,15)11-3-1-10(2-4-11)9-19-16-5-7-20(17,18)8-6-16/h1-4H,5-9H2
KNHRDXONPMHZKP-UHFFFAOYSA-N
CSID:3733066, http://www.chemspider.com/Chemical-Structure.3733066.html (accessed 13:51, Aug 7, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.21 (Adapted Stein & Brown method) Melting Pt (deg C): 129.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-006 (Modified Grain method) Subcooled liquid VP: 6.4E-005 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): 710.7 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1707 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.293E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -7.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0799 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0027 (months ) Biowin4 (Primary Survey Model) : 3.1271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0998 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0330 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): 0.00853 Pa (6.4E-005 mm Hg) Log Koa (Koawin est ): 9.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000352 Octanol/air (Koa) model: 0.000397 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0125 Mackay model : 0.0274 Octanol/air (Koa) model: 0.0308 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.4316 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0199 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.019E+004 Log Koc: 4.305 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 = 0.367 (BCF = 2.326) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 3.71E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.775E+006 hours (1.156E+005 days) Half-Life from Model Lake : 3.028E+007 hours (1.262E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00355 6.35 1000 Water 37 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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