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Search term: 1043-50-1 (Found by approved synonym)

ChemSpider 2D Image | Pentafluorophenyl sulfide | C12F10S

Pentafluorophenyl sulfide

  • Molecular FormulaC12F10S
  • Average mass366.177 Da
  • Monoisotopic mass365.956116 Da
  • ChemSpider ID63755

More details:






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

1,1'-Sulfandiylbis(pentafluorbenzol) [German] [ACD/IUPAC Name]
1,1'-Sulfanediylbis(pentafluorobenzene) [ACD/IUPAC Name]
1,1'-Sulfanediylbis(pentafluorobenzène) [French] [ACD/IUPAC Name]
1043-50-1 [RN]
213-874-5 [EINECS]
Benzene, 1,1'-thiobis[2,3,4,5,6-pentafluoro- [ACD/Index Name]
bis(pentafluorophenyl) sulfide
Decafluorodiphenyl sulfide
Pentafluorophenyl sulfide
(Decafluorodiphenylsulfide)
More...

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

MFCD00000293 [DBID]
248002_ALDRICH [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 198.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 74.0±27.3 °C
Index of Refraction: 1.487
Molar Refractivity: 60.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4042.29
ACD/KOC (pH 5.5): 13280.58
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4042.29
ACD/KOC (pH 7.4): 13280.58
Polar Surface Area: 25 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 32.5±5.0 dyne/cm
Molar Volume: 210.9±5.0 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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00369  (Modified Grain method)
    MP  (exp database):  87 deg C
    Subcooled liquid VP: 0.0145 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):  0.02082
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.539E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -2.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -7.5267
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -1.6794  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4540  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2035
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  1.93 Pa (0.0145 mm Hg)
  Log Koa (Koawin est  ): 8.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-006 
       Octanol/air (Koa) model:  7.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-005 
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.00633 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5170 E-12 cm3/molecule-sec
      Half-Life =     7.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    84.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.796E+006
      Log Koc:  6.254 

 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 = 4.147 (BCF = 1.402e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.000147 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.574  hours
    Half-Life from Model Lake :      264.9  hours   (11.04 days)

 Removal In Wastewater Treatment:
    Total removal:              93.08  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.23  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           169          1000       
   Water     1.16            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  52.3            3.89e+004    0          
     Persistence Time: 9e+003 hr




                    

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