ChemSpider 2D Image | 2-Fluoroethyl 4-bromobenzenesulfonate | C8H8BrFO3S

2-Fluoroethyl 4-bromobenzenesulfonate

  • Molecular FormulaC8H8BrFO3S
  • Average mass283.115 Da
  • Monoisotopic mass281.936157 Da
  • ChemSpider ID9725717

More details:

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

2-Fluorethyl-4-brombenzolsulfonat [German] [ACD/IUPAC Name]
2-Fluoroethyl 4-bromobenzenesulfonate [ACD/IUPAC Name]
4-Bromobenzènesulfonate de 2-fluoroéthyle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-bromo-, 2-fluoroethyl ester [ACD/Index Name]
2-FLUOROETHYL 4-BROMOBENZENE-1-SULFONATE
877067-23-7 [RN]
Benzenesulfonic acid,4-bromo-,2-fluoroethyl ester
MFCD16036384

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

Density: 1.6±0.1 g/cm3
Boiling Point: 358.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 170.7±22.3 °C
Index of Refraction: 1.532
Molar Refractivity: 54.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.15
ACD/KOC (pH 5.5): 407.96
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.15
ACD/KOC (pH 7.4): 407.96
Polar Surface Area: 52 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 175.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000291 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):  187.7
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -4.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5024
   Biowin2 (Non-Linear Model)     :   0.0636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1857
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5063
 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):  0.0388 Pa (0.000291 mm Hg)
  Log Koa (Koawin est  ): 6.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-005 
       Octanol/air (Koa) model:  1.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00615 
       Octanol/air (Koa) model:  9.84E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7692 E-12 cm3/molecule-sec
      Half-Life =    13.905 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1627
      Log Koc:  3.211 

 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 = 1.025 (BCF = 10.6)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1163  hours   (48.48 days)
    Half-Life from Model Lake : 1.283E+004  hours   (534.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.58  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.2             334          1000       
   Water     24.5            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.13            8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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