Found 1 result

Search term: JKLYZOGJWVAIQS-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Fluoranil | C6F4O2

Fluoranil

  • Molecular FormulaC6F4O2
  • Average mass180.057 Da
  • Monoisotopic mass179.983444 Da
  • ChemSpider ID61540

More details:






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

2,3,5,6-Tetrafluor-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3,5,6-Tetrafluoro-1,4-benzoquinone [ACD/IUPAC Name]
2,3,5,6-Tétrafluoro-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,3,5,6-tetrafluorocyclohexa-2,5-diene-1,4-dione
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrafluoro- [ACD/Index Name]
208-411-9 [EINECS]
527-21-9 [RN]
Fluoranil
p-Benzoquinone, 2,3,5,6-tetrafluoro-
TETRAFLUORO-1,4-BENZOQUINONE
More...

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

MFCD00001592 [DBID]
104353_ALDRICH [DBID]
NSC 264881 [DBID]
NSC264881 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      184 °C (Sublimes) Alfa Aesar
      178-180 °C OU Chemical Safety Data (No longer updated) More details
      179 °C Jean-Claude Bradley Open Melting Point Dataset 15140
      184 °C Jean-Claude Bradley Open Melting Point Dataset 23236
      184 °C (Sublimes, Literature, Sublimes) Alfa Aesar L01287
      183-186 °C (Sublimes) Sigma-Aldrich ALDRICH-104353
  • Miscellaneous
    • Appearance:

      slightly brown powder with a pungent odour OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Non-flammable. Incompatible with strong oxidizing agents, alkali metals,strong reducing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar L01287
      36/37/38 Alfa Aesar L01287
      H315-H319-H335 Alfa Aesar L01287
      IRRITANT Alfa Aesar L01287
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01287
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L01287
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L01287
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 133.1±40.0 °C at 760 mmHg
Vapour Pressure: 8.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 44.5±21.5 °C
Index of Refraction: 1.410
Molar Refractivity: 27.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 48.72
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.60
ACD/KOC (pH 7.4): 48.72
Polar Surface Area: 34 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 25.2±5.0 dyne/cm
Molar Volume: 110.7±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00424  (Modified Grain method)
    MP  (exp database):  184 deg C
    Subcooled liquid VP: 0.193 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):  2.206e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -6.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6755
   Biowin2 (Non-Linear Model)     :   0.3884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7563  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4815
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0523
 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):  25.7 Pa (0.193 mm Hg)
  Log Koa (Koawin est  ): 6.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-006 
       Mackay model           :  9.33E-006 
       Octanol/air (Koa) model:  8.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1885 E-12 cm3/molecule-sec
      Half-Life =     9.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.995 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056000 E-17 cm3/molecule-sec
      Half-Life =    20.464 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.8
      Log Koc:  1.033 

 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: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.791E+004  hours   (1996 days)
    Half-Life from Model Lake : 5.227E+005  hours   (2.178E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.364           150          1000       
   Water     38              360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 569 hr




                    

Click to predict properties on the Chemicalize site






Advertisement