ChemSpider 2D Image | HCA | C3Cl6O


  • Molecular FormulaC3Cl6O
  • Average mass264.750 Da
  • Monoisotopic mass261.808044 Da
  • ChemSpider ID13873693

More details:

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

1,1,1,3,3,3-Hexachloraceton [German] [ACD/IUPAC Name]
1,1,1,3,3,3-Hexachloroacetone [ACD/IUPAC Name]
1,1,1,3,3,3-Hexachloroacétone [French] [ACD/IUPAC Name]
116-16-5 [RN]
2-Propanone, 1,1,1,3,3,3-hexachloro- [ACD/Index Name]
1,1, 1,3,3,3-Hexachloro-2-propanone

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

10894_FLUKA [DBID]
AI3-22917 [DBID]
BRN 1707475 [DBID]
Caswell No. 476 [DBID]
EPA Pesticide Chemical Code 043701 [DBID]
GC-1106 [DBID]
HSDB 1723 [DBID]
NSC 6852 [DBID]
NSC6852 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-51/53 Alfa Aesar B23259
      24/25-61 Alfa Aesar B23259
      6.1 Alfa Aesar B23259
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B23259
      H302-H411 Alfa Aesar B23259
      P273-P264-P270-P301+P312-P330-P501a Alfa Aesar B23259
      Warning Alfa Aesar B23259
  • Gas Chromatography
    • Retention Index (Kovats):

      1230 (estimated with error: 89) NIST Spectra mainlib_229482, replib_156026, replib_71128
    • Retention Index (Normal Alkane):

      1138 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 116165; 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
      1176.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 116165; 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: 203.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 76.2±26.5 °C
Index of Refraction: 1.539
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.39
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3416.38
ACD/KOC (pH 5.5): 11773.92
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3416.38
ACD/KOC (pH 7.4): 11773.92
Polar Surface Area: 17 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 143.6±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.31  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2 deg C
    BP  (exp database):  203 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  150.2
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  798.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.47E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.190E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -5.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4079
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5330  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1840
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3122
 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):  38 Pa (0.285 mm Hg)
  Log Koa (Koawin est  ): 7.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-008 
       Octanol/air (Koa) model:  1.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-006 
       Mackay model           :  6.32E-006 
       Octanol/air (Koa) model:  0.00153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.46
      Log Koc:  1.585 

 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 = 1.207 (BCF = 16.09)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.006E+004  hours   (419.2 days)
    Half-Life from Model Lake : 1.099E+005  hours   (4579 days)

 Removal In Wastewater Treatment:
    Total removal:               3.05  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.244           1e+005       1000       
   Water     13.5            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.117           3.89e+004    0          
     Persistence Time: 4e+003 hr


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