ChemSpider 2D Image | phenyl triflate | C7H5F3O3S

phenyl triflate

  • Molecular FormulaC7H5F3O3S
  • Average mass226.173 Da
  • Monoisotopic mass225.991150 Da
  • ChemSpider ID477442

More details:

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

17763-67-6 [RN]
Methanesulfonic acid, 1,1,1-trifluoro-, phenyl ester [ACD/Index Name]
Methanesulfonic acid, trifluoro-, phenyl ester
MFCD00192399 [MDL number]
phenyl triflate
Phenyl trifluoromethanesulfonate [ACD/IUPAC Name]
Phenyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Trifluorométhanesulfonate de phényle [French] [ACD/IUPAC Name]
[17763-67-6] [RN]
2-(4-Phenyl-1-piperazinyl)aniline [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

423939_ALDRICH [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 233.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 94.8±27.3 °C
Index of Refraction: 1.473
Molar Refractivity: 42.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.92
ACD/KOC (pH 5.5): 1012.56
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.92
ACD/KOC (pH 7.4): 1012.56
Polar Surface Area: 52 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 150.9±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00383  (Modified Grain method)
    Subcooled liquid VP: 0.00864 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):  54.18
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2475
   Biowin2 (Non-Linear Model)     :   0.0167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2084  (months      )
   Biowin4 (Primary Survey Model) :   3.2519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1325
   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):  1.15 Pa (0.00864 mm Hg)
  Log Koa (Koawin est  ): 6.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  8.91E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.41E-005 
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  7.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5040 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1226
      Log Koc:  3.088 

 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 = 1.798 (BCF = 62.74)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.79  hours   (3.2 days)
    Half-Life from Model Lake :      963.8  hours   (40.16 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.16  percent
    Total to Air:                0.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.35            11.9         1000       
   Water     14.6            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.654           1.3e+004     0          
     Persistence Time: 1.52e+003 hr

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