ChemSpider 2D Image | Thionyl difluoride | F2OS

Thionyl difluoride

  • Molecular FormulaF2OS
  • Average mass86.061 Da
  • Monoisotopic mass85.963791 Da
  • ChemSpider ID22954

More details:

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

Difluorure de thionyle [French] [ACD/IUPAC Name]
Thionyl difluoride [ACD/Index Name] [ACD/IUPAC Name]
Thionyldifluorid [German] [ACD/IUPAC Name]
231-997-2 [EINECS]
7783-42-8 [RN]
EINECS 231-997-2
Fluorure de thionyle [French]
Fluorure de thionyle
Fluorure de thionyle [French]

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

MFCD00040328 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: -43.8±9.0 °C at 760 mmHg
Vapour Pressure: 7508.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.8±0.0 kJ/mol
Flash Point:
Index of Refraction: 1.376
Molar Refractivity: 11.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.16
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: 36 Å2
Polarizability: 4.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 48.9±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -129.5 deg C
    BP  (exp database):  -43.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.153e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   7.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.203E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -3.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7066
   Biowin2 (Non-Linear Model)     :   0.8565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4909
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  7.68E+005 Pa (5.76E+003 mm Hg)
  Log Koa (Koawin est  ): 3.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-012 
       Octanol/air (Koa) model:  1.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-010 
       Mackay model           :  3.12E-010 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.27E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.411
      Log Koc:  0.645 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      71.21  hours   (2.967 days)
    Half-Life from Model Lake :      854.6  hours   (35.61 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.67            1e+005       1000       
   Water     43.7            360          1000       
   Soil      46.5            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 371 hr


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