ChemSpider 2D Image | 2-Fluoro-5-(trifluoromethyl)benzenesulfonyl chloride | C7H3ClF4O2S

2-Fluoro-5-(trifluoromethyl)benzenesulfonyl chloride

  • Molecular FormulaC7H3ClF4O2S
  • Average mass262.609 Da
  • Monoisotopic mass261.947845 Da
  • ChemSpider ID2019179

More details:

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

1744-43-0 [RN]
2-Fluor-5-(trifluormethyl)benzolsulfonylchlorid [German] [ACD/IUPAC Name]
2-Fluoro-5-(trifluoromethyl)benzenesulfonyl chloride [ACD/IUPAC Name]
8205046 [Beilstein]
Benzenesulfonyl chloride, 2-fluoro-5-(trifluoromethyl)- [ACD/Index Name]
Chlorure de 2-fluoro-5-(trifluorométhyl)benzènesulfonyle [French] [ACD/IUPAC Name]
MFCD01090999 [MDL number]
WSGR BF EXFFF [WLN]
α,α,α,6-Tetrafluoro-m-toluenesulfonyl chloride
1,2,2,4-tetramethyl-3,4-dihydroquinoline
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  • Experimental Physico-chemical Properties
  • Miscellaneous

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

Density: 1.6±0.1 g/cm3
Boiling Point: 246.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 102.9±27.3 °C
Index of Refraction: 1.468
Molar Refractivity: 45.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.56
ACD/KOC (pH 5.5): 732.51
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.56
ACD/KOC (pH 7.4): 732.51
Polar Surface Area: 43 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 163.8±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00278  (Modified Grain method)
    Subcooled liquid VP: 0.00711 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):  6.282
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  633.36 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 :   8.89E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.529E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -2.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7079
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6989  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0251
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.948 Pa (0.00711 mm Hg)
  Log Koa (Koawin est  ): 6.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  8.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000114 
       Mackay model           :  0.000253 
       Octanol/air (Koa) model:  6.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1050 E-12 cm3/molecule-sec
      Half-Life =   101.906 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1754
      Log Koc:  3.244 

 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 = 2.461 (BCF = 288.8)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.89E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.33  hours
    Half-Life from Model Lake :      270.3  hours   (11.26 days)

 Removal In Wastewater Treatment:
    Total removal:              37.12  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.93  percent
    Total to Air:                2.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            2.45e+003    1000       
   Water     4.56            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 4.26e+003 hr

Click to predict properties on the Chemicalize site


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