ChemSpider 2D Image | 2,2,2-trifluoroethyl tosylate | C9H9F3O3S

2,2,2-trifluoroethyl tosylate

  • Molecular FormulaC9H9F3O3S
  • Average mass254.226 Da
  • Monoisotopic mass254.022446 Da
  • ChemSpider ID61259

More details:

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

2,2,2-Trifluorethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
2,2,2-Trifluoroethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2,2,2-Trifluoroethyl p-toluenesulfonate
2,2,2-trifluoroethyl tosylate
207-085-5 [EINECS]
433-06-7 [RN]
4-Méthylbenzènesulfonate de 2,2,2-trifluoroéthyle [French] [ACD/IUPAC Name]
Ethanol, 2,2,2-trifluoro-, 4-methylbenzenesulfonate [ACD/Index Name]
Ethanol, 2,2,2-trifluoro-, p-toluenesulfonate
Ethanol, 2,2,2-trifluoro-, p-toluenesulfonate (8CI)
More...

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

MFCD00000443 [DBID]
177822_ALDRICH [DBID]
CCRIS 4693 [DBID]
NCIOpen2_003878 [DBID]
NSC 77401 [DBID]
NSC77401 [DBID]
ZINC01713407 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 325.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 144.0±26.5 °C
Index of Refraction: 1.464
Molar Refractivity: 51.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.57
ACD/KOC (pH 5.5): 501.61
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.57
ACD/KOC (pH 7.4): 501.61
Polar Surface Area: 52 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 186.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000437  (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):  210.9
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1608
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0496  (months      )
   Biowin4 (Primary Survey Model) :   3.1380  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1086
 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  ): 5.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  1.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000478 
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  1.21E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2707 E-12 cm3/molecule-sec
      Half-Life =     8.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.009 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    :  3590
      Log Koc:  3.555 

 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 = 1.127 (BCF = 13.4)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        102  hours   (4.25 days)
    Half-Life from Model Lake :       1246  hours   (51.94 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23            202          1000       
   Water     22.5            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 1.23e+003 hr

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