ChemSpider 2D Image | Pentachloroethane | C2HCl5

Pentachloroethane

  • Molecular FormulaC2HCl5
  • Average mass202.294 Da
  • Monoisotopic mass199.852097 Da
  • ChemSpider ID6179

More details:






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

1,1,1,2,2-Pentachlorethan [German] [ACD/IUPAC Name]
1,1,1,2,2-Pentachloroethane [ACD/IUPAC Name]
1,1,1,2,2-Pentachloroéthane [French] [ACD/IUPAC Name]
76-01-7 [RN]
Ethane, 1,1,1,2,2-pentachloro- [ACD/Index Name]
Pentachlorethane [French]
Pentachloroethane [Wiki]
[76-01-7]
1,1,1,2,2-Pentachloro-ethane
11-01-8 [RN]
More...

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

34380_RIEDEL [DBID]
442740_SUPELCO [DBID]
BRN 1736845 [DBID]
Caswell No. 639B [DBID]
CCRIS 494 [DBID]
EPA Pesticide Chemical Code 598300 [DBID]
HSDB 2034 [DBID]
NCI-C53894 [DBID]
P2000_ALDRICH [DBID]
RCRA waste no. U184 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a sweetish, chloroform-like odor. NIOSH KI6300000
      colourless liquid with a camphor-like smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Non-flammable.Incompatible with strong oxidizing agents. May react violently with alkaliesor metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-36/37-45-61 Alfa Aesar 44475
      40-48/23-51/53 Alfa Aesar 44475
      6.1 Alfa Aesar 44475
      Danger Alfa Aesar 44475
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar 44475
      H372-H351-H411 Alfa Aesar 44475
      P260-P281-P273-P308+P313-P405-P501a Alfa Aesar 44475
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI6300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI6300000
    • Symptoms:

      In animals: irritation eyes, skin; lassitude (weakness, exhaustion), restlessness, irregular respiration, muscle incoordination; liver, kidney, lung changes NIOSH KI6300000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH KI6300000
    • Incompatibility:

      (Sodium-potassium alloy + bromoform), alkalis, metals, water [Note: Hydrolysis produces dichloroacetic acid. Reaction with alkalis & metals produces spontaneously explosive chloroacetylenes.] NIOSH KI6300000
    • 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 KI6300000
    • Exposure Limits:

      NIOSH REL : Handle with care in the workplace. See Appendix C (Chloroethanes) OSHA PEL : none NIOSH KI6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      953 (estimated with error: 72) NIST Spectra mainlib_291551, replib_230171, replib_157498
      957 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 76017; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      965 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 76017; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      978 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 76017; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1431.59 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 76017; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1454.62 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 76017; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      953 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76017; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76017; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      966.4 (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: 76017; 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
      971.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 76017; 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
      966 (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: 76017; 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
      969.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Description: 6 min at 35 0C; 35 - 100 0C at 5 deg/min; 100 - 250 0C at 10 deg/min; hold 15 min at 250 0C; CAS no: 76017; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Rosenberg, C.; Aalto, T.; Tornaeus, J.; Hesso, A.; Jappinen, P.; Vainio, H., Identification by capillary gas chromatography-mass spectrometry of volatile organohalogen compounds formed during bleaching of kraft pulp, J. Chromatogr., 552, 1991, 265-272.) NIST Spectra nist ri
    • Retention Index (Linear):

      951 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 76017; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      963.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; CAS no: 76017; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromaton N-AW-DMCS; Data type: Linear RI; Authors: Zilka, L.; Matucha, M., Gas chromatographic analysis of chlorinated ethanes, J. Chromatogr., 148, 1978, 229-235.) 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: 161.1±8.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 52.0±15.8 °C
Index of Refraction: 1.509
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.09
ACD/KOC (pH 5.5): 1477.73
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.09
ACD/KOC (pH 7.4): 1477.73
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 118.9±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) =  3.11
    Log Kow (Exper. database match) =  3.22
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -29 deg C
    BP  (exp database):  159.8 deg C
    VP  (exp database):  3.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  75.75
       log Kow used: 3.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  480 mg/L (25 deg C)
        Exper. Ref:  DILLING,WL (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  345.97 mg/L
    Wat Sol (Exper. database match) =  480.00
       Exper. Ref:  DILLING,WL (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-004  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
   Exper Database: 1.94E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.926E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (exp database)
  Log Kaw used:  -1.101  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0896
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6741  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8994  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1327
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2627
 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):  467 Pa (3.5 mm Hg)
  Log Koa (Koawin est  ): 4.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-009 
       Octanol/air (Koa) model:  5.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-007 
       Mackay model           :  5.14E-007 
       Octanol/air (Koa) model:  4.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0193 E-12 cm3/molecule-sec
      Half-Life =   553.354 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.4
      Log Koc:  2.189 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.192E+001  L/mol-sec
  Kb Half-Life at pH 8:      16.149  hours  
  Kb Half-Life at pH 7:       6.729  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.779 (BCF = 60.17)
       log Kow used: 3.22 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00194 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.881  hours
    Half-Life from Model Lake :      139.8  hours   (5.824 days)

 Removal In Wastewater Treatment:
    Total removal:              47.36  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     6.19  percent
    Total to Air:               41.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            1.33e+004    1000       
   Water     13.2            4.32e+003    1000       
   Soil      75.4            8.64e+003    1000       
   Sediment  0.665           3.89e+004    0          
     Persistence Time: 775 hr




                    

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