ChemSpider 2D Image | hexadecylsulfonyl fluoride | C16H33FO2S

hexadecylsulfonyl fluoride

  • Molecular FormulaC16H33FO2S
  • Average mass308.495 Da
  • Monoisotopic mass308.218536 Da
  • ChemSpider ID3448

More details:

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

1-Hexadecanesulfonyl fluoride [ACD/IUPAC Name]
1-Hexadecansulfonylfluorid [German] [ACD/IUPAC Name]
1-HEXADECYLSULFONYL FLUORIDE
86855-26-7 [RN]
Fluorure de 1-hexadécanesulfonyle [French] [ACD/IUPAC Name]
Hexadecane-1-sulfonyl fluoride
hexadecanesulfonyl fluoride
hexadecylsulfonyl fluoride
1-Hexadecanesulfonylfluoride
4411921 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ANCAJYD3FV [DBID]
CHEBI:32911 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 388.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 188.6±19.3 °C
Index of Refraction: 1.446
Molar Refractivity: 85.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 7.50
ACD/BCF (pH 5.5): 295106.53
ACD/KOC (pH 5.5): 286407.91
ACD/LogD (pH 7.4): 7.50
ACD/BCF (pH 7.4): 295106.53
ACD/KOC (pH 7.4): 286407.91
Polar Surface Area: 43 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 319.1±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) =  8.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-006  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  0.000849
       log Kow used: 8.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.046229 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.348E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.33  (KowWin est)
  Log Kaw used:  -0.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7091
   Biowin2 (Non-Linear Model)     :   0.6158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5534
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8286
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00545 Pa (4.09E-005 mm Hg)
  Log Koa (Koawin est  ): 8.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.000234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.0184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6465 E-12 cm3/molecule-sec
      Half-Life =     0.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.412E+004
      Log Koc:  4.807 

 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 = 1.493 (BCF = 31.13)
       log Kow used: 8.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00547 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.98  hours
    Half-Life from Model Lake :      168.9  hours   (7.037 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.306           8.96         1000       
   Water     3.75            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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