ChemSpider 2D Image | Hexachloropropene | C3Cl6

Hexachloropropene

  • Molecular FormulaC3Cl6
  • Average mass248.750 Da
  • Monoisotopic mass245.813110 Da
  • ChemSpider ID15113

More details:






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

1,1,2,3,3,3-Hexachlor-1-propen [German] [ACD/IUPAC Name]
1,1,2,3,3,3-Hexachloro-1-propene [ACD/IUPAC Name]
1,1,2,3,3,3-Hexachloro-1-propène [French] [ACD/IUPAC Name]
1,1,2,3,3,3-hexachloroprop-1-ene
1888-71-7 [RN]
1-Propene, 1,1,2,3,3,3-hexachloro- [ACD/Index Name]
217-560-9 [EINECS]
740VOV69VZ
Hexachloropropene [Wiki]
[1888-71-7]
More...

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

AI3-07029 [DBID]
BRN 1766640 [DBID]
H6401_ALDRICH [DBID]
HSDB 6061 [DBID]
NSC 7297 [DBID]
NSC7297 [DBID]
RCRA waste no. U243 [DBID]
RCRA waste number U243 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPR-RAT LD50 0.4 mg kg-1 (??) Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-36/37/38 Alfa Aesar L07808
      6.1 Alfa Aesar L07808
      9-23-26-36/37/39-45-60 Alfa Aesar L07808
      Danger Alfa Aesar L07808
      DANGER: POISON, may be fatal if inhaled. Alfa Aesar L07808
      H330-H315-H319-H335 Alfa Aesar L07808
      P260-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar L07808
      Safety glasses, rubber gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC Alfa Aesar L07808
  • Gas Chromatography
    • Retention Index (Kovats):

      1198 (estimated with error: 72) NIST Spectra mainlib_107737, replib_133591, replib_221509
    • Retention Index (Lee):

      203.6 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 1888717; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      203.65 (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: 310 C; Start time: 1 min; CAS no: 1888717; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1166 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1888717; 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.) NIST Spectra nist ri
      1195.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 1888717; 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: 209.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 69.9±23.3 °C
Index of Refraction: 1.554
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4397.83
ACD/KOC (pH 5.5): 14106.63
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4397.83
ACD/KOC (pH 7.4): 14106.63
Polar Surface Area: 0 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 139.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.224  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -72.9 deg C
    BP  (exp database):  209.5 deg C
    VP  (exp database):  2.44E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.403
       log Kow used: 4.38 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17 mg/L (25 deg C)
        Exper. Ref:  OKOUCHI,S ET AL. (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.477 mg/L
    Wat Sol (Exper. database match) =  17.00
       Exper. Ref:  OKOUCHI,S ET AL. (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-003  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.70E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -0.716  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2231
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7317  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0463
   Biowin6 (MITI Non-Linear Model):   0.0003
 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):  32.5 Pa (0.244 mm Hg)
  Log Koa (Koawin est  ): 5.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-008 
       Octanol/air (Koa) model:  3.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-006 
       Mackay model           :  7.38E-006 
       Octanol/air (Koa) model:  2.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7742 E-12 cm3/molecule-sec
      Half-Life =    13.815 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000512 E-17 cm3/molecule-sec
      Half-Life =  2239.432 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.8
      Log Koc:  2.673 

 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 = 2.670 (BCF = 467.2)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.0047 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.806  hours
    Half-Life from Model Lake :      151.9  hours   (6.331 days)

 Removal In Wastewater Treatment:
    Total removal:              77.19  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    38.18  percent
    Total to Air:               38.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            330          1000       
   Water     4.1             4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  4.66            3.89e+004    0          
     Persistence Time: 2.32e+003 hr




                    

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