ChemSpider 2D Image | Hexachlorocyclopentadiene | C5Cl6

Hexachlorocyclopentadiene

  • Molecular FormulaC5Cl6
  • Average mass272.772 Da
  • Monoisotopic mass269.813110 Da
  • ChemSpider ID6233

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Hexachlorocyclopentadiene [Wiki]
1,2,3,4,5,5-Hexachlor-1,3-cyclopentadien [German] [ACD/IUPAC Name]
1,2,3,4,5,5-Hexachlorcyclopenta-1,3-dien
1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiene [ACD/IUPAC Name]
1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene
1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro- [ACD/Index Name]
77-47-4 [RN]
graphlox
HCCPD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-15558 [DBID]
BRN 0976722 [DBID]
C 56 [DBID]
C56 [DBID]
C-56 [DBID]
Caswell No. 478 [DBID]
CCRIS 5919 [DBID]
EPA Pesticide Chemical Code 027502 [DBID]
H6002_ALDRICH [DBID]
hrs 1655 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      Pale-yellow to amber-colored liquid with a pungent, unpleasant odor. [Note: A solid below 16F.] NIOSH GY1225000
    • Stability:

      Stable, but light-sensitive. Non-flammable. Very reactive with alkenes and polynuclear hydrocarbons.Explosive with sodium. Incompatible with strong oxidizing agents,most common metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 505 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-104314
      GHS02; GHS06; GHS08; GHS09 Biosynth W-104314
      H225; H301; H311; H330; H370; H410 Biosynth W-104314
      P210; P260; P273; P280; P284; P301+P310 Biosynth W-104314
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GY1225000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH GY1225000
    • Symptoms:

      Irritation eyes, skin, respiratory system; eye, skin burns; lacrimation (discharge of tears); sneezing, cough, dyspnea (breathing difficulty), salivation, pulmonary edema; nausea, vomiting, diarrhea; in animals: liver, kidney injury NIOSH GY1225000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys NIOSH GY1225000
    • Incompatibility:

      Water, light [Note: Reacts slowly with water to form hydrochloric acid; will corrode iron & most metals in presence of moisture. Explosive hydrogen gas may collect in enclosed spaces in the presence o f moisture.] NIOSH GY1225000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH GY1225000
    • Exposure Limits:

      NIOSH REL : TWA 0.01 ppm (0.1 mg/m 3 ) OSHA PEL ?: none NIOSH GY1225000
  • Gas Chromatography
    • Retention Index (Kovats):

      1480 (estimated with error: 72) NIST Spectra mainlib_228938, replib_156195, replib_270882
    • Retention Index (Lee):

      228.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 77474; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1314.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; Start time: 1 min; CAS no: 77474; Active phase: HP-1; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dearth, M.A.; Hites, R.A., Complete analysis of technical chlordane using negative ionization mass spectrometry, Environ. Sci. Technol., 25, 1991, 245-254.) NIST Spectra nist ri
      1319.9 (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: 77474; 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
      1326.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 77474; 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
      1342.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 77474; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      1327.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 77474; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri
      1345.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 2 min; Start time: 5 min; CAS no: 77474; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1368.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 77474; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1314.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.8 K/min; Start T: 140 C; End T: 270 C; End time: 1 min; Start time: 2 min; CAS no: 77474; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compounds of environmental concern: III. Organochlorine pesticides, J. Hi. Res. Chromatogr., 15, 1992, 319-328.) NIST Spectra nist ri
      1326.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 320 C; Start time: 1 min; CAS no: 77474; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dearth, M.A.; Hites, R.A., Complete analysis of technical chlordane using negative ionization mass spectrometry, Environ. Sci. Technol., 25, 1991, 245-254.) NIST Spectra nist ri
      1328 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 77474; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) 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: 242.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 100.2±23.3 °C
Index of Refraction: 1.602
Molar Refractivity: 51.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2901.63
ACD/KOC (pH 5.5): 10475.00
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2901.63
ACD/KOC (pH 7.4): 10475.00
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 148.9±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) =  4.63
    Log Kow (Exper. database match) =  5.04
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0488  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9 deg C
    BP  (exp database):  239 deg C
    VP  (exp database):  6.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8747
       log Kow used: 5.04 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.8 mg/L (25 deg C)
        Exper. Ref:  CALLAHAN,MA ET AL. (1979)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7939 mg/L
    Wat Sol (Exper. database match) =  1.80
       Exper. Ref:  CALLAHAN,MA ET AL. (1979)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-003  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.70E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (exp database)
  Log Kaw used:  0.043  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2346
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6971  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4139
 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):  8 Pa (0.06 mm Hg)
  Log Koa (Koawin est  ): 4.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.75E-007 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3932 E-12 cm3/molecule-sec
      Half-Life =    27.205 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000339 E-17 cm3/molecule-sec
      Half-Life =  3383.412 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1667
      Log Koc:  3.222 

 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 = 3.181 (BCF = 1516)
       log Kow used: 5.04 (expkow database)

 Volatilization from Water:
    Henry LC:  0.027 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.721  hours
    Half-Life from Model Lake :      157.3  hours   (6.553 days)

 Removal In Wastewater Treatment:
    Total removal:              94.92  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    55.80  percent
    Total to Air:               38.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.66            648          1000       
   Water     3.68            4.32e+003    1000       
   Soil      74.1            8.64e+003    1000       
   Sediment  19.5            3.89e+004    0          
     Persistence Time: 2.47e+003 hr




                    

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