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ChemSpider 2D Image | fluorosulfate | FO3S

fluorosulfate

  • Molecular FormulaFO3S
  • Average mass99.062 Da
  • Monoisotopic mass98.955765 Da
  • ChemSpider ID2657785
  • Charge - Charge


More details:






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

fluorosulfate
Fluorosulfate radical
Fluorosulfuric acid (HSO3), ion(1-) [ACD/Index Name]
perfluorosulfonate
Sulfurofluoridat [German] [ACD/IUPAC Name]
Sulfurofluoridate [ACD/IUPAC Name]
Sulfurofluoridate [French] [ACD/IUPAC Name]
15181-47-2 [RN]
https://mcule.com/MCULE-6611614216

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

Density:
Boiling Point: 165.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.3±6.0 kJ/mol
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#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: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-015  (Modified Grain method)
    Subcooled liquid VP: 1.03E-012 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):  2.178e+005
       log Kow used: -0.32 (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 :   1.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.763E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -5.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6999
   Biowin2 (Non-Linear Model)     :   0.8303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9780  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4318
   Biowin6 (MITI Non-Linear Model):   0.0127
 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):  1.37E-010 Pa (1.03E-012 mm Hg)
  Log Koa (Koawin est  ): 4.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+004 
       Octanol/air (Koa) model:  1.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1400 E-12 cm3/molecule-sec
      Half-Life =    76.400 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.124
      Log Koc:  0.787 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3731  hours   (155.5 days)
    Half-Life from Model Lake : 4.079E+004  hours   (1700 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            1.83e+003    1000       
   Water     39.9            360          1000       
   Soil      58.3            720          1000       
   Sediment  0.0733          3.24e+003    0          
     Persistence Time: 523 hr




                    

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