Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


ChemSpider 2D Image | CX157 | C14H8F4O4S

CX157

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

More details:





Date of deprecation: 14:49, May 21, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

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




                    

Click to predict properties on the Chemicalize site





Feedback Form