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Search term: C8Cl4O3 (Found by molecular formula)
ChemSpider 2D Image | Tetrachlorophthalic anhydride | C8Cl4O3

Tetrachlorophthalic anhydride

  • Molecular FormulaC8Cl4O3
  • Average mass285.896 Da
  • Monoisotopic mass283.860168 Da
  • ChemSpider ID8023

More details:

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

1,3-Isobenzofurandione, 4,5,6,7-tetrachloro- [ACD/Index Name]
117-08-8 [RN]
204-171-4 [EINECS]
4,5,6,7-Tetrachlor-2-benzofuran-1,3-dion [German] [ACD/IUPAC Name]
4,5,6,7-Tetrachloro-2-benzofuran-1,3-dione [ACD/IUPAC Name]
4,5,6,7-Tétrachloro-2-benzofurane-1,3-dione [French] [ACD/IUPAC Name]
tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione
Tetrachlorophthalic anhydride
[117-08-8] [RN]
1,3-Dioxo-4,5,6,7-tetrachloroisobenzofuran
More...

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

76GLW0LBEK [DBID]
MFCD00005920 [DBID]
131865_ALDRICH [DBID]
AI3-09048 [DBID]
BRN 0211560 [DBID]
CCRIS 6202 [DBID]
CP 626 [DBID]
HSDB 2922 [DBID]
NCGC00091300-01 [DBID]
NCI-C61585 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      white needle-like crystals or powder OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Reacts with water. Combustible. Incompatiblewith strong oxidizing agents. Air and moisture sensitive. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      22-24-26-37/39-60-61 Alfa Aesar A17404
      41-42/43-50/53 Alfa Aesar A17404
      9 Alfa Aesar A17404
      Danger Alfa Aesar A17404
      H334-H318-H400-H410-H317 Alfa Aesar A17404
      P285-P261-P280-P305+P351+P338-P310-P501a Alfa Aesar A17404
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17404

    • Chemical Class:

      A cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. ChEBI CHEBI:59097
  • Gas Chromatography

    • Retention Index (Kovats):

      2163 (estimated with error: 89) NIST Spectra mainlib_245705, replib_290569, replib_229972

    • Retention Index (Normal Alkane):

      2029 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 117088; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), , 1990, 53-56.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 371.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 161.6±25.5 °C
Index of Refraction: 1.656
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 450.07
ACD/KOC (pH 5.5): 2759.46
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 450.07
ACD/KOC (pH 7.4): 2759.46
Polar Surface Area: 43 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 150.4±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-007  (Modified Grain method)
    MP  (exp database):  254.5 deg C
    Subcooled liquid VP: 0.000164 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):  1.594
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -4.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1182
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1137
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7730
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 8.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.00014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0316 E-12 cm3/molecule-sec
      Half-Life =   338.424 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.69
      Log Koc:  1.917 

 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 = 2.878 (BCF = 755.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        520  hours   (21.67 days)
    Half-Life from Model Lake :       5815  hours   (242.3 days)

 Removal In Wastewater Treatment:
    Total removal:              63.64  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.03  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.295           8.12e+003    1000       
   Water     4.33            4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  9.44            3.89e+004    0          
     Persistence Time: 6.55e+003 hr

Click to predict properties on the Chemicalize site


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