ChemSpider 2D Image | Trichloroacetyl chloride | C2Cl4O

Trichloroacetyl chloride

  • Molecular FormulaC2Cl4O
  • Average mass181.833 Da
  • Monoisotopic mass179.870331 Da
  • ChemSpider ID6180

More details:






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

200-926-7 [EINECS]
76-02-8 [RN]
9SN86T76Y6
Acetyl chloride, 2,2,2-trichloro- [ACD/Index Name]
Acetyl chloride, trichloro-
CCl3COCl [Formula]
Chlorure de trichloroacétyle [French] [ACD/IUPAC Name]
Trichloracetylchlorid [German] [ACD/IUPAC Name]
TRICHLOROACETIC ACID CHLORIDE
Trichloroacetochloride
More...

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

151599_ALDRICH [DBID]
91090_FLUKA [DBID]
AI3-00027 [DBID]
AI3-24157 [DBID]
AI3-28549 [DBID]
BRN 0742035 [DBID]
BRN 0774120 [DBID]
BRN 0970119 [DBID]
BRN 1756135 [DBID]
C11150 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Reacts violently with water. Incompatible withalcohols, oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      14-22-26-34 Alfa Aesar B21675
      4-8-9-20-23-26-28-30-36/37/39-45-60 Alfa Aesar B21675
      4-8-9-20-26-28-30-36/37/39-45-60 Alfa Aesar B21675
      8 Alfa Aesar B21675
      Danger Alfa Aesar B21675
      DANGER: CORROSIVE, SEVERE POISON, inhalation may be fatal Alfa Aesar B21675
      DANGER: POISON, CORROSIVE, inhalation may be fatal. Alfa Aesar B21675
      H330-H314-H302-EUH014 Alfa Aesar B21675
      P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar B21675
      R14,R21/22,R23,R29,R34,R41 SynQuest 2116-4-03, 72000
      R14,R21/22,R26,R29,R34,R41 SynQuest 2116-4-03
      S23,S24/25,S26,S28,S36/37/39,S38,S45 SynQuest 2116-4-03
      Safety glasses, rubber gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Coorosive/Moisture sensitive SynQuest 2116-4-03, 72000
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (estimated with error: 89) NIST Spectra mainlib_280498, replib_221508, replib_230816
    • Retention Index (Normal Alkane):

      778 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76028; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York - Basel, 2001, 224., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76028; 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

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

Density: 1.7±0.1 g/cm3
Boiling Point: 118.0±0.0 °C at 760 mmHg
Vapour Pressure: 17.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 31.0±26.5 °C
Index of Refraction: 1.501
Molar Refractivity: 30.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.42
ACD/KOC (pH 5.5): 508.87
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.42
ACD/KOC (pH 7.4): 508.87
Polar Surface Area: 17 Å2
Polarizability: 12.2±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 104.3±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31.8 deg C
    BP  (exp database):  117.9 deg C
    VP  (exp database):  2.13E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9493
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23180 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.335E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -2.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1429
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0657  (months      )
   Biowin4 (Primary Survey Model) :   3.1301  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2421
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4579
 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):  2.84E+003 Pa (21.3 mm Hg)
  Log Koa (Koawin est  ): 3.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-009 
       Octanol/air (Koa) model:  1.57E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-008 
       Mackay model           :  8.45E-008 
       Octanol/air (Koa) model:  1.25E-007 

 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): 6.13E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.741
      Log Koc:  0.989 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.51  hours   (1.188 days)
    Half-Life from Model Lake :        424  hours   (17.67 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.3             1e+005       1000       
   Water     49.9            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 599 hr




                    

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