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4-Fluoro-2-nitrophenyl trifluoromethanesulfonate
c1cc(c(cc1F)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
InChI=1S/C7H3F4NO5S/c8-4-1-2-6(5(3-4)12(13)14)17-18(15,16)7(9,10)11/h1-3H
IZQXVKTUCAMOGF-UHFFFAOYSA-N
CSID:16116201, http://www.chemspider.com/Chemical-Structure.16116201.html (accessed 10:05, May 4, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.91 (Adapted Stein & Brown method) Melting Pt (deg C): 119.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-005 (Modified Grain method) Subcooled liquid VP: 0.000269 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): 9.475 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.884 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.237E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -5.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0256 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4707 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0612 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2415 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3357 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): 0.0359 Pa (0.000269 mm Hg) Log Koa (Koawin est ): 8.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-005 Octanol/air (Koa) model: 0.000202 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00301 Mackay model : 0.00665 Octanol/air (Koa) model: 0.0159 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.9072 E-12 cm3/molecule-sec Half-Life = 11.791 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2337 Log Koc: 3.369 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 = 1.812 (BCF = 64.79) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 5.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844E+004 hours (768.3 days) Half-Life from Model Lake : 2.013E+005 hours (8387 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.0881 283 1000 Water 5.94 4.32e+003 1000 Soil 93.6 8.64e+003 1000 Sediment 0.333 3.89e+004 0 Persistence Time: 6.45e+003 hr
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