ChemSpider 2D Image | Chloroacetyl chloride | C2H2Cl2O

Chloroacetyl chloride

  • Molecular FormulaC2H2Cl2O
  • Average mass112.943 Da
  • Monoisotopic mass111.948273 Da
  • ChemSpider ID13856283

More details:



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

201-171-6 [EINECS]
2-chloroacetyl chloride
79-04-9 [RN]
Acetyl chloride, 2-chloro- [ACD/Index Name]
Chloracetyl chloride
Chloracetylchlorid [German] [ACD/IUPAC Name]
Chloroacetyl chloride [ACD/IUPAC Name] [Wiki]
chloroacetylchloride
Chloroethanoyl chloride
Chlorure de chloroacétyle [French] [ACD/IUPAC Name]
More...

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

104493_ALDRICH [DBID]
22880_FLUKA [DBID]
BRN 0605439 [DBID]
C14859 [DBID]
HSDB 973 [DBID]
ST5214449 [DBID]
UN1752 [DBID]
ZINC03860850 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 106.0±0.0 °C at 760 mmHg
Vapour Pressure: 28.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±3.0 kJ/mol
Flash Point: 34.0±20.2 °C
Index of Refraction: 1.430
Molar Refractivity: 21.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 71.11
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.71
ACD/KOC (pH 7.4): 71.11
Polar Surface Area: 17 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 81.4±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  28.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -22 deg C
    BP  (exp database):  106 deg C
    VP  (exp database):  2.52E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.633e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7674e+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 :   2.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.630E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -2.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5824
   Biowin2 (Non-Linear Model)     :   0.3899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4266
   Biowin6 (MITI Non-Linear Model):   0.2800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8474
 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):  3.36E+003 Pa (25.2 mm Hg)
  Log Koa (Koawin est  ): 1.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-010 
       Octanol/air (Koa) model:  1.55E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-008 
       Mackay model           :  7.14E-008 
       Octanol/air (Koa) model:  1.24E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0238 E-12 cm3/molecule-sec
      Half-Life =   449.796 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000234 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.743  hours
    Half-Life from Model Lake :      129.9  hours   (5.415 days)

 Removal In Wastewater Treatment:
    Total removal:              11.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               10.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.3            1.08e+004    1000       
   Water     42.6            360          1000       
   Soil      29.1            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 229 hr




                    

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