ChemSpider 2D Image | TRIFLYL CHLORIDE | CClF3O2S

TRIFLYL CHLORIDE

  • Molecular FormulaCClF3O2S
  • Average mass168.523 Da
  • Monoisotopic mass167.925964 Da
  • ChemSpider ID71333

More details:

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

207-009-0 [EINECS]
421-83-0 [RN]
Chlorure de trifluorométhanesulfonyle [French] [ACD/IUPAC Name]
Methanesulfonyl chloride, 1,1,1-trifluoro- [ACD/Index Name]
Methanesulfonyl chloride, trifluoro-
Trifluormethansulfonylchlorid [German] [ACD/IUPAC Name]
Trifluoromethanesulfonyl chloride [ACD/IUPAC Name]
TRIFLUOROMETHANESULFONYLCHLORIDE
TRIFLYL CHLORIDE
1462-12-0 [RN]
More...

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

1812106 [DBID]
MFCD00007451 [DBID]
164798_ALDRICH [DBID]
91749_FLUKA [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 30.5±0.0 °C at 760 mmHg
Vapour Pressure: 624.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.5±3.0 kJ/mol
Flash Point: -32.0±25.9 °C
Index of Refraction: 1.359
Molar Refractivity: 20.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.85
ACD/KOC (pH 5.5): 240.03
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.85
ACD/KOC (pH 7.4): 240.03
Polar Surface Area: 43 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 93.9±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  619  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  30.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  123.2
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3305e+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 :   3.45E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -1.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1469
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2629
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  8.25E+004 Pa (619 mm Hg)
  Log Koa (Koawin est  ): 5.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.63E-011 
       Octanol/air (Koa) model:  2.58E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.31E-009 
       Mackay model           :  2.91E-009 
       Octanol/air (Koa) model:  2.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.11E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.29
      Log Koc:  1.452 

 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 = 1.739 (BCF = 54.83)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000345 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.528  hours
    Half-Life from Model Lake :      147.3  hours   (6.139 days)

 Removal In Wastewater Treatment:
    Total removal:              19.71  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.77  percent
    Total to Air:               12.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.52            1e+005       1000       
   Water     13.1            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.44            8.1e+003     0          
     Persistence Time: 838 hr

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