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Search term: UGNWTBMOAKPKBL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | CHLORANIL | C6Cl4O2

CHLORANIL

  • Molecular FormulaC6Cl4O2
  • Average mass245.875 Da
  • Monoisotopic mass243.865234 Da
  • ChemSpider ID8068

More details:



Featured data source



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

118-75-2 [RN]
2,3,5,6-Tetrachlor-1,4-benzochinon [German] [ACD/IUPAC Name]
2,3,5,6-Tetrachloro-1,4-benzoquinone [ACD/IUPAC Name]
2,3,5,6-Tétrachloro-1,4-benzoquinone [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrachloro- [ACD/Index Name]
204-274-4 [EINECS]
CHLORANIL
DK6825000
MFCD00001594 [MDL number]
More...

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

01W5X7N5XV [DBID]
232017_ALDRICH [DBID]
45374_RIEDEL [DBID]
AI3-03797 [DBID]
Caswell No. 171 [DBID]
CCRIS 4693 [DBID]
CCRIS 7155 [DBID]
CHEBI:36703 [DBID]
DivK1c_006946 [DBID]
ENT 3,797 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30412]
    • Safety:

      20/21/22 Novochemy [NC-30412]
      20/21/36/37/39 Novochemy [NC-30412]
      36/38-50/53 Alfa Aesar A13495
      37-60-61 Alfa Aesar A13495
      9 Alfa Aesar A13495
      GHS07; GHS09 Biosynth Q-200828
      GHS07; GHS09 Novochemy [NC-30412]
      H304; H403 Novochemy [NC-30412]
      H315; H319; H410 Biosynth Q-200828
      H400-H410-H315-H319 Alfa Aesar A13495
      Harmful/Irritant/Light Sensitive SynQuest 2418-4-X1, 63110
      IRRITANT Matrix Scientific 058465
      P273; P305+P351+P338; P501 Biosynth Q-200828
      P280-P273-P305+P351+P338-P362-P321-P501a Alfa Aesar A13495
      P332+P313; P305+P351+P338 Novochemy [NC-30412]
      R22 Novochemy [NC-30412]
      Warning Alfa Aesar A13495
      Warning Biosynth Q-200828
      Warning Novochemy [NC-30412]
      WARNING: Irritates skin and eyes Alfa Aesar A13495
      Xi,N Abblis Chemicals AB1002157
    • Chemical Class:

      A member of the class of 1,4-benzoquiones that is 1,4-benzoquinone in which all four hydrogens are substituted by chlorines. ChEBI CHEBI:36703
    • Drug Status:

      experimental Microsource [01504212]
    • Compound Source:

      synthetic Microsource [01504212]
  • Gas Chromatography
    • Retention Index (Kovats):

      1692 (estimated with error: 89) NIST Spectra mainlib_233499, replib_52631, replib_162225
    • Retention Index (Normal Alkane):

      1504.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 118752; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1527.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 118752; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 269.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 111.7±27.9 °C
Index of Refraction: 1.595
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.42
ACD/KOC (pH 5.5): 372.41
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.42
ACD/KOC (pH 7.4): 372.41
Polar Surface Area: 34 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 136.1±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    MP  (exp database):  290 deg C
    Subcooled liquid VP: 0.002 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):  319.3
       log Kow used: 2.22 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.61 mg/L
    Wat Sol (Exper. database match) =  250.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -7.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1986
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9181  (months      )
   Biowin4 (Primary Survey Model) :   3.0461  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2205
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0063
 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):  0.267 Pa (0.002 mm Hg)
  Log Koa (Koawin est  ): 10.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.00305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000406 
       Mackay model           :  0.000899 
       Octanol/air (Koa) model:  0.196 

 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 =     0.007157 E-17 cm3/molecule-sec
      Half-Life =   160.119 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000653 (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 = 1.006 (BCF = 10.15)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+006  hours   (1.17E+005 days)
    Half-Life from Model Lake : 3.063E+007  hours   (1.276E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.00226         205          1000       
   Water     18.8            1.44e+003    1000       
   Soil      81.1            2.88e+003    1000       
   Sediment  0.1             1.3e+004     0          
     Persistence Time: 2.11e+003 hr




                    

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