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Search term: MF = 'C_{9}H_{9}F_{3}O_{3}S'
ChemSpider 2D Image | 2-Phenylethyl trifluoromethanesulfonate | C9H9F3O3S

2-Phenylethyl trifluoromethanesulfonate

  • Molecular FormulaC9H9F3O3S
  • Average mass254.226 Da
  • Monoisotopic mass254.022446 Da
  • ChemSpider ID9324578

More details:

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

2-Phenylethyl trifluoromethanesulfonate [ACD/IUPAC Name]
2-Phenylethyl-trifluormethansulfonat [German] [ACD/IUPAC Name]
Methanesulfonic acid, 1,1,1-trifluoro-, 2-phenylethyl ester [ACD/Index Name]
Trifluorométhanesulfonate de 2-phényléthyle [French] [ACD/IUPAC Name]
54448-36-1 [RN]
MFCD16616662

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

Density: 1.4±0.1 g/cm3
Boiling Point: 275.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 120.4±27.3 °C
Index of Refraction: 1.477
Molar Refractivity: 51.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 224.07
ACD/KOC (pH 5.5): 1674.98
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 224.07
ACD/KOC (pH 7.4): 1674.98
Polar Surface Area: 52 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 182.5±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000482  (Modified Grain method)
    Subcooled liquid VP: 0.0017 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):  26.09
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.180E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -3.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2889
   Biowin2 (Non-Linear Model)     :   0.0199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.1429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0428
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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):  0.227 Pa (0.0017 mm Hg)
  Log Koa (Koawin est  ): 7.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  4.86E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.000389 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7981 E-12 cm3/molecule-sec
      Half-Life =     1.573 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4169
      Log Koc:  3.620 

 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 = 1.945 (BCF = 88.19)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      276.2  hours   (11.51 days)
    Half-Life from Model Lake :       3147  hours   (131.1 days)

 Removal In Wastewater Treatment:
    Total removal:              11.90  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.55  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           37.8         1000       
   Water     14.3            1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  1.06            1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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