ChemSpider 2D Image | 5-(Trifluoromethyl)-2-pyridinesulfonyl chloride | C6H3ClF3NO2S

5-(Trifluoromethyl)-2-pyridinesulfonyl chloride

  • Molecular FormulaC6H3ClF3NO2S
  • Average mass245.607 Da
  • Monoisotopic mass244.952515 Da
  • ChemSpider ID9921613

More details:

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

174485-72-4 [RN]
2-Pyridinesulfonyl chloride, 5-(trifluoromethyl)- [ACD/Index Name]
5-(Trifluormethyl)-2-pyridinsulfonylchlorid [German] [ACD/IUPAC Name]
5-(Trifluoromethyl)-2-pyridinesulfonyl chloride [ACD/IUPAC Name]
5-(trifluoromethyl)pyridine-2-sulfonyl chloride
Chlorure de 5-(trifluorométhyl)-2-pyridinesulfonyle [French] [ACD/IUPAC Name]
[174485-72-4] [RN]
5-(Trifluoromethyl)-2-pyridesulfonyl chloride
5-(Trifluoromethyl)pyridine-2-Sulfonyl Chloride (en)
5-(Trifluoromethyl)pyridine-2-sulfonylchloride
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 277.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.6±3.0 kJ/mol
    Flash Point: 121.7±27.3 °C
    Index of Refraction: 1.477
    Molar Refractivity: 43.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.28
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 32.06
    ACD/KOC (pH 5.5): 416.42
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 32.06
    ACD/KOC (pH 7.4): 416.42
    Polar Surface Area: 55 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 152.8±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00106  (Modified Grain method)
    Subcooled liquid VP: 0.00398 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):  119.9
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2451e+005 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 :   3.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.857E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -3.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0444
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9293  (months      )
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0248
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1909
 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):  0.531 Pa (0.00398 mm Hg)
  Log Koa (Koawin est  ): 6.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E-006 
       Octanol/air (Koa) model:  8.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000204 
       Mackay model           :  0.000452 
       Octanol/air (Koa) model:  6.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0159 E-12 cm3/molecule-sec
      Half-Life =   672.699 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000328 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1061
      Log Koc:  3.026 

 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 = 1.391 (BCF = 24.61)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      238.1  hours   (9.92 days)
    Half-Life from Model Lake :       2729  hours   (113.7 days)

 Removal In Wastewater Treatment:
    Total removal:               4.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            1.61e+004    1000       
   Water     17.9            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  0.239           1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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