ChemSpider 2D Image | 2-[(Trifluoroacetyl)amino]benzenesulfonyl fluoride | C8H5F4NO3S

2-[(Trifluoroacetyl)amino]benzenesulfonyl fluoride

  • Molecular FormulaC8H5F4NO3S
  • Average mass271.189 Da
  • Monoisotopic mass270.992615 Da
  • ChemSpider ID118081

More details:






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

2-[(Trifluoracetyl)amino]benzolsulfonylfluorid [German] [ACD/IUPAC Name]
2-[(Trifluoroacetyl)amino]benzenesulfonyl fluoride [ACD/IUPAC Name]
Benzenesulfonyl fluoride, 2-[(2,2,2-trifluoroacetyl)amino]- [ACD/Index Name]
Fluorure de 2-[(2,2,2-trifluoroacétyl)amino]benzènesulfonyle [French] [ACD/IUPAC Name]
2-(2,2,2-Trifluoroacetamido)benzene-1-sulfonyl fluoride
2-(trifluoroacetamido)benzene-1-sulfonyl fluoride
2-Tfabsf
2-trifluoroacetamidobenzenesulfonyl fluoride
82422-46-6 [RN]
87059-84-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 330.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.5±27.9 °C
Index of Refraction: 1.490
Molar Refractivity: 49.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 37.82
ACD/KOC (pH 5.5): 468.68
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 35.92
ACD/KOC (pH 7.4): 445.11
Polar Surface Area: 72 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 169.6±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-005 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):  227.1
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10922 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 :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3082
   Biowin2 (Non-Linear Model)     :   0.0214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0327  (months      )
   Biowin4 (Primary Survey Model) :   3.3875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1344
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 10.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.00706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6546 E-12 cm3/molecule-sec
      Half-Life =     4.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154
      Log Koc:  2.187 

 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 = 1.012 (BCF = 10.28)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.838E+006  hours   (2.849E+005 days)
    Half-Life from Model Lake :  7.46E+007  hours   (3.108E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.000948        96.7         1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr




                    

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