ChemSpider 2D Image | CX157 | C14H8F4O4S

CX157

  • Molecular FormulaC14H8F4O4S
  • Average mass348.270 Da
  • Monoisotopic mass348.007935 Da
  • ChemSpider ID13701383

More details:






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

10,10-Dioxyde de 3-fluoro-7-(2,2,2-trifluoroéthoxy)phénoxathiine [French] [ACD/IUPAC Name]
205187-53-7 [RN]
3-Fluor-7-(2,2,2-trifluorethoxy)phenoxathiin-10,10-dioxid [German] [ACD/IUPAC Name]
3-Fluoro-7-(2,2,2-trifluoroethoxy)phenoxathiine 10,10-dioxide [ACD/IUPAC Name]
CX157
CX-157
O6L62LZJ0Q
Phenoxathiin, 3-fluoro-7-(2,2,2-trifluoroethoxy)-, 10,10-dioxide [ACD/Index Name]
3-fluoro-7-(2,2,2-trifluoroethoxy)-5,10λ6-phenoxathiine-10,10-dione
CX 157
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 430.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 213.8±28.7 °C
Index of Refraction: 1.548
Molar Refractivity: 71.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.45
ACD/KOC (pH 5.5): 2367.96
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.45
ACD/KOC (pH 7.4): 2367.96
Polar Surface Area: 61 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 224.8±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-007  (Modified Grain method)
    Subcooled liquid VP: 1.09E-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):  0.1592
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.445E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -6.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4848
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3934  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2386  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2347
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6455
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.00413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5108 E-12 cm3/molecule-sec
      Half-Life =     1.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.539E+004
      Log Koc:  4.657 

 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 = 2.447 (BCF = 280.1)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.104E+004  hours   (2543 days)
    Half-Life from Model Lake : 6.661E+005  hours   (2.775E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0268          24.4         1000       
   Water     4.31            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.34            3.89e+004    0          
     Persistence Time: 7.35e+003 hr




                    

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