Try beta.chemspider
2-Fluoro-5-nitrobenzenesulfonyl chloride
c1cc(c(cc1[N+](=O)[O-])S(=O)(=O)Cl)F
InChI=1S/C6H3ClFNO4S/c7-14(12,13)6-3-4(9(10)11)1-2-5(6)8/h1-3H
VQHGELUKJYOETQ-UHFFFAOYSA-N
CSID:11555880, http://www.chemspider.com/Chemical-Structure.11555880.html (accessed 21:46, Aug 2, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.93 (Adapted Stein & Brown method) Melting Pt (deg C): 119.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method) Subcooled liquid VP: 0.000241 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): 32.65 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.704E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -5.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4816 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0931 (months ) Biowin4 (Primary Survey Model) : 3.4071 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1462 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): 0.0321 Pa (0.000241 mm Hg) Log Koa (Koawin est ): 8.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34E-005 Octanol/air (Koa) model: 0.000136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00336 Mackay model : 0.00741 Octanol/air (Koa) model: 0.0107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0653 E-12 cm3/molecule-sec Half-Life = 163.893 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 283.4 Log Koc: 2.452 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 = 1.579 (BCF = 37.91) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 4.03E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.249E+004 hours (937.1 days) Half-Life from Model Lake : 2.455E+005 hours (1.023E+004 days) Removal In Wastewater Treatment: Total removal: 5.37 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.184 3.93e+003 1000 Water 11.4 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.26 1.3e+004 0 Persistence Time: 2.5e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight