ChemSpider 2D Image | Diethylaminosulfur trifluoride | C4H10F3NS

Diethylaminosulfur trifluoride

  • Molecular FormulaC4H10F3NS
  • Average mass161.189 Da
  • Monoisotopic mass161.048599 Da
  • ChemSpider ID110068

More details:

Featured data source

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

(Diethylamino)sulfur trifluoride
253-771-2 [EINECS]
38078-09-0 [RN]
Diethylaminosulfur trifluoride [Wiki]
Diethylaminosulphur trifluoride
N-Ethyl-N-(trifluoro-λ4-sulfanyl)ethanamine [ACD/IUPAC Name]

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

31942_FLUKA [DBID]
MFCD00000363 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      30-32 deg C / 3 mm (189.2307-192.1844 °C / 760 mmHg) Alfa Aesar
      30-32 deg C / 3 mmHg (189.2307-192.1844 °C / 760 mmHg) Manchester Organics G10030
      30-32 °C / 3 mm (189.2307-192.1844 °C / 760 mmHg) Alfa Aesar A11992
      30-32 °C / 3 mm (189.2307-192.1844 °C / 760 mmHg) Oakwood [002323]
    • Experimental Flash Point:

      23 °C Alfa Aesar
      23 °C Alfa Aesar
      23 °F (-5 °C) Alfa Aesar A11992
      23 °C Oakwood [002323]
    • Experimental Density:

      1.23 g/mL Alfa Aesar A11992
      1.22 g/mL Oakwood [002323]
  • Miscellaneous
    • Safety:

      4-8-9-20-23-26-30-36/37/39-45-60 Alfa Aesar A11992
      5-10-14-23-35 Alfa Aesar A11992
      8 Alfa Aesar A11992
      Danger Alfa Aesar A11992
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar A11992
      DANGER: Water reactive, flammable, burns skin and eyes Alfa Aesar A11992
      H331-H314-H226-EUH014 Alfa Aesar A11992
      P280-P303+P361+P353-P305+P351+P338-P310-P402 Alfa Aesar A11992

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

Density: 1.1±0.1 g/cm3
Boiling Point: 163.7±9.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 23.9±0.0 °C
Index of Refraction: 1.377
Molar Refractivity: 32.2±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 3 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 20.5±7.0 dyne/cm
Molar Volume: 140.2±7.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1630
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6994e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.160E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -0.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6708
   Biowin2 (Non-Linear Model)     :   0.6726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8430  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  2.07E+003 Pa (15.5 mm Hg)
  Log Koa (Koawin est  ): 2.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-009 
       Octanol/air (Koa) model:  7.38E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-008 
       Mackay model           :  1.16E-007 
       Octanol/air (Koa) model:  5.9E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7070 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  325.3
      Log Koc:  2.512 

 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 = 0.759 (BCF = 5.735)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00632 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.413  hours
    Half-Life from Model Lake :      121.9  hours   (5.078 days)

 Removal In Wastewater Treatment:
    Total removal:              71.54  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.90  percent
    Total to Air:               70.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.3            14.5         1000       
   Water     69.4            360          1000       
   Soil      15.1            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 90.9 hr


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