ChemSpider 2D Image | 2-Bromo-6-fluorobenzenesulfonamide | C6H5BrFNO2S

2-Bromo-6-fluorobenzenesulfonamide

  • Molecular FormulaC6H5BrFNO2S
  • Average mass254.077 Da
  • Monoisotopic mass252.920837 Da
  • ChemSpider ID2063269

More details:

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

2-Brom-6-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
2-Bromo-6-fluorobenzenesulfonamide [ACD/IUPAC Name]
2-Bromo-6-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
886762-60-3 [RN]
Benzenesulfonamide, 2-bromo-6-fluoro- [ACD/Index Name]
2-bromo-6-fluorobenzene-1-sulfonamide
2-Bromo-6-fluorobenzenesulphonamide
6-bromo-2-fluorobenzenesulfonamide
MFCD07368674 [MDL number]
PS-11620

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 369.6±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.3±30.7 °C
    Index of Refraction: 1.593
    Molar Refractivity: 47.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.20
    ACD/KOC (pH 5.5): 97.14
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.14
    ACD/KOC (pH 7.4): 95.88
    Polar Surface Area: 69 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 138.8±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000475 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):  1270
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2337.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -5.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2937
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0948  (months      )
   Biowin4 (Primary Survey Model) :   3.3411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1651
   Biowin6 (MITI Non-Linear Model):   0.0010
 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):  0.0633 Pa (0.000475 mm Hg)
  Log Koa (Koawin est  ): 6.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-005 
       Octanol/air (Koa) model:  8.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00171 
       Mackay model           :  0.00378 
       Octanol/air (Koa) model:  7.06E-005 

 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): 0.00274 (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 = 0.425 (BCF = 2.659)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4763  hours   (198.5 days)
    Half-Life from Model Lake : 5.209E+004  hours   (2171 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.32            781          1000       
   Water     38.2            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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