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Search term: 103008-51-1 (Found by approved synonym)
ChemSpider 2D Image | 2-(Trifluoromethoxy)benzenesulfonyl chloride | C7H4ClF3O3S

2-(Trifluoromethoxy)benzenesulfonyl chloride

  • Molecular FormulaC7H4ClF3O3S
  • Average mass260.618 Da
  • Monoisotopic mass259.952179 Da
  • ChemSpider ID2057502

More details:

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

103008-51-1 [RN]
2-(Trifluormethoxy)benzolsulfonylchlorid [German] [ACD/IUPAC Name]
2-(Trifluoromethoxy)benzene-1-sulfonyl chloride
2-(Trifluoromethoxy)benzenesulfonyl chloride [ACD/IUPAC Name]
8482182 [Beilstein]
Benzenesulfonyl chloride, 2-(trifluoromethoxy)- [ACD/Index Name]
Chlorure de 2-(trifluorométhoxy)benzènesulfonyle [French] [ACD/IUPAC Name]
WSGR BOXFFF [WLN]
2-(Trifluoromethoxy)benzenesulfonyl chloride (en)
2-(Trifluoromethoxy)phenylsulfonyl chloride
More...

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

MFCD00052316 [DBID] [MDL number]
579947_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20-23-26-36/37/39-45 Alfa Aesar A10707
      20-26-36/37/39-45-60 Alfa Aesar A10707
      34 Alfa Aesar A10707
      8 Alfa Aesar A10707
      Danger Alfa Aesar A10707
      DANGER: CORROSIVE, WATER REACTIVE, burns skin and eyes. Alfa Aesar A10707
      H314 Alfa Aesar A10707
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A10707

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

Density: 1.6±0.1 g/cm3
Boiling Point: 262.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.0±3.0 kJ/mol
Flash Point: 112.3±27.3 °C
Index of Refraction: 1.478
Molar Refractivity: 47.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.82
ACD/KOC (pH 5.5): 689.33
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.82
ACD/KOC (pH 7.4): 689.33
Polar Surface Area: 52 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 166.5±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000767  (Modified Grain method)
    Subcooled liquid VP: 0.00252 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):  8.111
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1141.7 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 :   4.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.243E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -3.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2350
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0522  (months      )
   Biowin4 (Primary Survey Model) :   3.2745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2170
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6324
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 7.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5975 E-12 cm3/molecule-sec
      Half-Life =     2.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.6
      Log Koc:  2.643 

 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 = 2.371 (BCF = 234.8)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      233.3  hours   (9.721 days)
    Half-Life from Model Lake :       2681  hours   (111.7 days)

 Removal In Wastewater Treatment:
    Total removal:              29.74  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.27  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       0.853           55.8         1000       
   Water     13.1            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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