ChemSpider 2D Image | 2-Bromo-6-fluorobenzenesulfonyl chloride | C6H3BrClFO2S

2-Bromo-6-fluorobenzenesulfonyl chloride

  • Molecular FormulaC6H3BrClFO2S
  • Average mass273.507 Da
  • Monoisotopic mass271.870972 Da
  • ChemSpider ID2063268

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Brom-6-fluorbenzolsulfonylchlorid [German] [ACD/IUPAC Name]
2-Bromo-6-fluorobenzenesulfonyl chloride [ACD/IUPAC Name]
2-Bromo-6-fluorobenzenesulphonyl chloride
Benzenesulfonyl chloride, 2-bromo-6-fluoro- [ACD/Index Name]
Chlorure de 2-bromo-6-fluorobenzènesulfonyle [French] [ACD/IUPAC Name]
WSGR BF FE [WLN]
2-BROMO-5-METHYL-PYRIDINE 1-OXIDE
2-bromo-6-fluorobenzene-1-sulfonyl chloride
2-Bromo-6-fluoro-benzenesulfonyl chloride
2-Bromo-6-fluorobenzenesulphonylchloride
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 297.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.6±3.0 kJ/mol
    Flash Point: 133.7±23.2 °C
    Index of Refraction: 1.573
    Molar Refractivity: 48.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.12
    ACD/KOC (pH 5.5): 480.26
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.12
    ACD/KOC (pH 7.4): 480.26
    Polar Surface Area: 43 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 45.6±3.0 dyne/cm
    Molar Volume: 146.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00023  (Modified Grain method)
    Subcooled liquid VP: 0.00109 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):  6.292
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6009.1 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 :   4.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.315E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -3.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3030
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0518  (months      )
   Biowin4 (Primary Survey Model) :   3.3131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 7.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3287 E-12 cm3/molecule-sec
      Half-Life =    32.539 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  406.3
      Log Koc:  2.609 

 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 = 2.404 (BCF = 253.8)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      239.6  hours   (9.983 days)
    Half-Life from Model Lake :       2752  hours   (114.7 days)

 Removal In Wastewater Treatment:
    Total removal:              31.58  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.09  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            781          1000       
   Water     12.9            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  4.16            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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