ChemSpider 2D Image | N-Phenyltrifluoromethanesulfonimide | C8H5F6NO4S2

N-Phenyltrifluoromethanesulfonimide

  • Molecular FormulaC8H5F6NO4S2
  • Average mass357.250 Da
  • Monoisotopic mass356.956421 Da
  • ChemSpider ID125415

More details:

Molecule adopted by:
Molecule sponsored by

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

1,1,1-Trifluor-N-phenyl-N-[(trifluormethyl)sulfonyl]methansulfonamid [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]methanesulfonamide [ACD/IUPAC Name]
1,1,1-Trifluoro-N-phényl-N-[(trifluorométhyl)sulfonyl]méthanesulfonamide [French] [ACD/IUPAC Name]
1269141 [Beilstein]
37595-74-7 [RN]
FXFFSWNR&SWXFFF [WLN]
Methanesulfonamide, 1,1,1-trifluoro-N-phenyl-N-[(trifluoromethyl)sulfonyl]- [ACD/Index Name]
N,N-Bis(trifluoromethylsulfonyl)aniline
N,N-Bis(trifluoromethylsulphonyl)aniline
N-Phenyl-bis(trifluoromethanesulfonimide)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00000404 [DBID]
CCRIS 4693 [DBID]
TIC0LRR43X [DBID]
UNII:TIC0LRR43X [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: 305.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.4±30.7 °C
Index of Refraction: 1.488
Molar Refractivity: 58.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 801.45
ACD/KOC (pH 5.5): 4170.58
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 801.45
ACD/KOC (pH 7.4): 4170.58
Polar Surface Area: 88 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 202.3±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-006  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.96
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2843.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.728E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -1.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3353
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4058  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2053
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.0062 Pa (4.65E-005 mm Hg)
  Log Koa (Koawin est  ): 6.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  3.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  2.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4165 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  896.8
      Log Koc:  2.953 

 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 = 2.696 (BCF = 496.1)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000413 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.608  hours
    Half-Life from Model Lake :      208.8  hours   (8.698 days)

 Removal In Wastewater Treatment:
    Total removal:              56.46  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    48.44  percent
    Total to Air:                7.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.3             20.7         1000       
   Water     2.98            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.65            3.89e+004    0          
     Persistence Time: 4.15e+003 hr

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