ChemSpider 2D Image | Acetyl chloride | C2H3ClO

Acetyl chloride

  • Molecular FormulaC2H3ClO
  • Average mass78.498 Da
  • Monoisotopic mass77.987244 Da
  • ChemSpider ID6127

More details:






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

200-865-6 [EINECS]
75-36-5 [RN]
acetic acid chloride
acetochlor [ANSI, WSSA] [BSI] [ISO]
Acetyl chloride [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Acetylchlorid [German] [ACD/IUPAC Name]
Chlorure d'acétyle [French] [ACD/IUPAC Name]
Cloruro de etanoilo [Spanish]
Ethanoic acid chloride
ethanoyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00990_FLUKA [DBID]
114189_SIAL [DBID]
239577_SIAL [DBID]
320129_ALDRICH [DBID]
BRN 0605303 [DBID]
CCRIS 4568 [DBID]
CHEBI:37580 [DBID]
HSDB 662 [DBID]
MFCD00000719 [DBID]
RCRA waste no. U006 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow liquid with a pungent Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Highly flammable. Reacts violently with DMSO, water, lower alcohols,and amines to generatetoxic fumes. May form an explosive mixture with air. Notelow flash point. Incompatible with water, alcohols, amines,strong bases, strong oxidizing agents, most common metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 910 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/14/1934 Alfa Aesar 43262, L14013
      11/14/1934 12:00:00 AM Alfa Aesar 43262, L14013
      11-14-34 Alfa Aesar 43262, L14013
      23-26-36/37 Alfa Aesar H32616
      3 Alfa Aesar 43262, L14013
      36/38-40 Alfa Aesar H32616
      6.1 Alfa Aesar H32616
      9-16-26-45 Alfa Aesar 43262, L14013
      Danger Alfa Aesar 43262, L14013
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar 43262, L14013
      H225-H314-EUH014 Alfa Aesar 43262, L14013
      H351-H302-H315-H319 Alfa Aesar H32616
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 43262, L14013
      P280-P281-P305+P351+P338-P362-P405-P501a Alfa Aesar H32616
      Safety glasses, gloves, good ventilation. Removesources of ignition. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar H32616
  • Gas Chromatography
    • Retention Index (Kovats):

      532 (estimated with error: 89) NIST Spectra mainlib_228275, replib_19240, replib_404
    • Retention Index (Normal Alkane):

      542 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75365; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75365; 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: 75365; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 46.0±3.0 °C at 760 mmHg
Vapour Pressure: 341.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.379
Molar Refractivity: 16.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.71
ACD/KOC (pH 5.5): 51.00
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.71
ACD/KOC (pH 7.4): 51.00
Polar Surface Area: 17 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 70.1±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) =  -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  57.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  298  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -112.8 deg C
    BP  (exp database):  50.7 deg C
    VP  (exp database):  2.87E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.331e+005
       log Kow used: -0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9109e+005 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 :   6.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.241E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.47  (KowWin est)
  Log Kaw used:  -1.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7102
   Biowin2 (Non-Linear Model)     :   0.8692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0257  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4790
   Biowin6 (MITI Non-Linear Model):   0.5693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  3.83E+004 Pa (287 mm Hg)
  Log Koa (Koawin est  ): 1.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-011 
       Octanol/air (Koa) model:  3.06E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-009 
       Mackay model           :  6.27E-009 
       Octanol/air (Koa) model:  2.45E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0091 E-12 cm3/molecule-sec
      Half-Life =  1173.835 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.55E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.211
      Log Koc:  0.345 

 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: -0.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000665 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.684  hours
    Half-Life from Model Lake :      92.66  hours   (3.861 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.42  percent
    Total to Air:               22.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.5            2.82e+004    1000       
   Water     42.4            360          1000       
   Soil      17.1            720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 183 hr




                    

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