ChemSpider 2D Image | 2-Fluoroethyl p-toluenesulphonate | C9H11FO3S

2-Fluoroethyl p-toluenesulphonate

  • Molecular FormulaC9H11FO3S
  • Average mass218.245 Da
  • Monoisotopic mass218.041290 Da
  • ChemSpider ID224510

More details:

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

2-Fluorethyl-4-methylbenzolsulfonat [German] [ACD/IUPAC Name]
2-Fluoroethyl 4-methylbenzenesulfonate [ACD/IUPAC Name]
2-Fluoroethyl p-toluenesulphonate
383-50-6 [RN]
4-Méthylbenzènesulfonate de 2-fluoroéthyle [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-methyl-, 2-fluoroethyl ester
Ethanol, 2-fluoro-, 4-methylbenzenesulfonate [ACD/Index Name]
p-Toluenesulfonic acid, 2-fluoroethyl ester
Toluene-4-sulfonic acid 2-fluoro-ethyl ester
[383-50-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC82210 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 335.0±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 156.4±20.9 °C
Index of Refraction: 1.496
Molar Refractivity: 51.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.28
ACD/KOC (pH 5.5): 256.43
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.28
ACD/KOC (pH 7.4): 256.43
Polar Surface Area: 52 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 175.8±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000221  (Modified Grain method)
    Subcooled liquid VP: 0.000927 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):  842.2
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -4.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6983
   Biowin2 (Non-Linear Model)     :   0.6193
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2534
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1346
 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):  0.124 Pa (0.000927 mm Hg)
  Log Koa (Koawin est  ): 5.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  2.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000876 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  1.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7311 E-12 cm3/molecule-sec
      Half-Life =     6.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1627
      Log Koc:  3.211 

 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 = 0.761 (BCF = 5.772)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      369.6  hours   (15.4 days)
    Half-Life from Model Lake :       4155  hours   (173.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.75            148          1000       
   Water     32              900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 819 hr

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