ChemSpider 2D Image | HEXACHLOROBUTADIENE | C4Cl6

HEXACHLOROBUTADIENE

  • Molecular FormulaC4Cl6
  • Average mass260.761 Da
  • Monoisotopic mass257.813110 Da
  • ChemSpider ID6635

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

1,3-Hexachlorobutadiene
1,1,2,3,4,4-Hexachlor-1,3-butadien [German] [ACD/IUPAC Name]
1,1,2,3,4,4-Hexachlorbuta-1,3-dien
1,1,2,3,4,4-Hexachloro-1,3-butadiene [ACD/IUPAC Name]
1,1,2,3,4,4-Hexachloro-1,3-butadiène [French] [ACD/IUPAC Name]
1,1,2,3,4,4-hexachlorobuta-1,3-diene
1,3-Butadiene, 1,1,2,3,4,4-hexachloro- [ACD/Index Name]
1,3-Butadiene, hexachloro-
87-68-3 [RN]
buta-1,3-diene, hexachloro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

112194_ALDRICH [DBID]
45525_RIEDEL [DBID]
48543_SUPELCO [DBID]
52109_FLUKA [DBID]
AI3-05773 [DBID]
BRN 1766570 [DBID]
C 46 [DBID]
C11091 [DBID]
C-46 [DBID]
CCRIS 326 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Clear, colorless liquid with a mild, turpentine-like odor. NIOSH EJ0700000
      colourless liquid (typical odour recognition threshold: Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with rubber, oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 270 mg kg-1, ORL-GPG LD50 90 mg kg-1, ORL-MUS LD50 200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/24/25-36/38-40-50/53-63 Alfa Aesar A17316
      26-36/37-45-60-61 Alfa Aesar A17316
      4-9-20-23-26-27-36/37/39-45-57 Alfa Aesar A17316
      6.1 Alfa Aesar A17316
      Danger Alfa Aesar A17316
      DANGER: POISON, teratogen, mutagen, GI/liver/kidney damage Alfa Aesar A17316
      H301-H310-H330-H351-H361-H400-H410-H315-H319 Alfa Aesar A17316
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A17316
      R24/25,R34,R40,R50/53 SynQuest 1300-4-04, 55904
      S26,S36/37/39,S45,S60,S61 SynQuest 1300-4-04, 55904
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic SynQuest 1300-4-04, 55904
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH EJ0700000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH EJ0700000
    • Symptoms:

      In animals: irritation eyes, skin, respiratory system; kidney damage; [potential occupational carcinogen] NIOSH EJ0700000
    • Target Organs:

      Eyes, skin, respiratory system, kidneys Cancer Site [in animals: kidney tumors] NIOSH EJ0700000
    • Incompatibility:

      Oxidizers NIOSH EJ0700000
    • 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 EJ0700000
    • Exposure Limits:

      NIOSH REL : Ca TWA 0.02 ppm (0.24 mg/m 3 ) [skin] See Appendix A OSHA PEL ?: none NIOSH EJ0700000
  • Gas Chromatography
    • Retention Index (Kovats):

      1400 (estimated with error: 72) NIST Spectra mainlib_291471, replib_107278, replib_157515, replib_227703
      1229.98 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 87683; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
    • Retention Index (Lee):

      205.8 (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: 87683; 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):

      1236.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 87683; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1208 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(4min)=>(7C/min)=>190C=>(10C/min)=>250C; CAS no: 87683; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lee, J.-H.; Hwang, S.M.; Lee, D.W.; Heo, G.S., Determination of volatile organic compounds (VOCs) using tedlar bag/solid-phase microextraction/gas chromatography/mass spectrometry (SPME/GC/MS) in ambient and workplace air, Bull. Korean Chem. Soc., 23(3), 2002, 488-496.) NIST Spectra nist ri
      1223 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 87683; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      1224.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 87683; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 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
      1199.1 (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: 87683; 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
      1213.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 87683; 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
      1222.1 (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: 87683; 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
      1214.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>3C/min =>175C (4min) => 3C/min => 240C => 7C/min=>320C(10min); CAS no: 87683; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      1239 (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: 87683; 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
      1259 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 87683; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 11, 1995, 75-79.) NIST Spectra nist ri
      1211 (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: 87683; 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
      1205.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 80 0C (2 min) ^ 20 0C/min -> 220 0C 91 min) ^ 5 0C/min -> 280 0C (6 min); CAS no: 87683; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T., Determination of halogenated contaminants in human adipose tissue, J. Ass. Offic. Anal. Chem, 69(3), 1986, 451-458.) NIST Spectra nist ri
    • Retention Index (Linear):

      1196.1 (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: 40 C; End T: 325 C; CAS no: 87683; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1231.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 87683; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1233.94 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 87683; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 230.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 92.2±23.3 °C
Index of Refraction: 1.573
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1738.04
ACD/KOC (pH 5.5): 7258.25
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1738.04
ACD/KOC (pH 7.4): 7258.25
Polar Surface Area: 0 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 149.3±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) =  4.72
    Log Kow (Exper. database match) =  4.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.252  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -21 deg C
    BP  (exp database):  215 deg C
    VP  (exp database):  2.20E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.705
       log Kow used: 4.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.2 mg/L (25 deg C)
        Exper. Ref:  BANERJEE,S ET AL. (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8628 mg/L
    Wat Sol (Exper. database match) =  3.20
       Exper. Ref:  BANERJEE,S ET AL. (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.03E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.071E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (exp database)
  Log Kaw used:  -0.376  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0449
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5838  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8679  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0571
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7481
 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):  29.3 Pa (0.22 mm Hg)
  Log Koa (Koawin est  ): 5.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  3.52E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.69E-006 
       Mackay model           :  8.18E-006 
       Octanol/air (Koa) model:  2.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0300 E-12 cm3/molecule-sec
      Half-Life =   356.317 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000007 E-17 cm3/molecule-sec
      Half-Life =165456.078 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.94E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  993.5
      Log Koc:  2.997 

 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 = 2.981 (BCF = 956.3)
       log Kow used: 4.78 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0103 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.74  hours
    Half-Life from Model Lake :      154.4  hours   (6.432 days)

 Removal In Wastewater Treatment:
    Total removal:              88.93  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    51.88  percent
    Total to Air:               36.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.65            8.53e+003    1000       
   Water     3.5             4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  10.3            3.89e+004    0          
     Persistence Time: 2.64e+003 hr




                    

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