ChemSpider 2D Image | Chloroacetone | C3H5ClO

Chloroacetone

  • Molecular FormulaC3H5ClO
  • Average mass92.524 Da
  • Monoisotopic mass92.002892 Da
  • ChemSpider ID6323

More details:



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

1-Chloraceton [German] [ACD/IUPAC Name]
1-Chloroacetone [ACD/IUPAC Name]
1-Chloroacétone [French] [ACD/IUPAC Name]
1-chloropropan-2-one
2-Propanone, 1-chloro- [ACD/Index Name]
Chloracetone
Chloroacetone [Wiki]
α-Chloroacetone
(1)-2-Hydroxypropiononitrile
1-Chloro-2-ketopropane
More...

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

10905_FLUKA [DBID]
167479_ALDRICH [DBID]
AI3-24276 [DBID]
BRN 0605366 [DBID]
BRN 0605369 [DBID]
CCRIS 1943 [DBID]
CCRIS 6048 [DBID]
HSDB 1070 [DBID]
HSDB 5225 [DBID]
MFCD00000936 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to dark yellow liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Incompatible with strong oxidizing agents, strong bases.May discolour on exposure to light. STENCH. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-23/24/25-34-50/53 Alfa Aesar A11922
      26-36/37/39-45-60-61 Alfa Aesar A11922
      6.1 Alfa Aesar A11922
      Danger Alfa Aesar A11922
      DANGER: FLAMMABLE, POISON, CORROSIVE, irritant Alfa Aesar A11922
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A11922
      H301-H310-H330-H314-H226-H400-H410 Alfa Aesar A11922
      Irritant/Flammable/Toxic/Lachrymatory SynQuest 2117-5-01
      P280-P273-P305+P351+P338-P309-P310-P501a Alfa Aesar A11922
      R10,R24/25,R26,R36/37/38,R50/53 SynQuest 2117-5-01
      S9,S16,S23,S24/25,S26,S36/37/39,S45,S60,S61 SynQuest 2117-5-01
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      681 (estimated with error: 89) NIST Spectra mainlib_19599, replib_228991, replib_154993, replib_250272
    • Retention Index (Normal Alkane):

      675 (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: 78955; 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: 78955; 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
      653 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 78955; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      626.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 78955; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
    • Retention Index (Linear):

      683 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 78955; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) 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: 120.0±8.0 °C at 760 mmHg
Vapour Pressure: 15.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction: 1.397
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 44.29
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 44.29
Polar Surface Area: 17 Å2
Polarizability: 8.3±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 86.6±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) =  0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44.5 deg C
    BP  (exp database):  119 deg C
    VP  (exp database):  1.20E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.182e+005
       log Kow used: 0.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3386e+005 mg/L
    Wat Sol (Exper. database match) =  90000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-005  atm-m3/mole
   Group Method:   1.20E-005  atm-m3/mole
   Exper Database: 1.65E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.02  (KowWin est)
  Log Kaw used:  -3.171  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5989
   Biowin2 (Non-Linear Model)     :   0.3518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7990  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6055
   Biowin6 (MITI Non-Linear Model):   0.6219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3760
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E+003 Pa (12 mm Hg)
  Log Koa (Koawin est  ): 3.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-009 
       Octanol/air (Koa) model:  3.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-008 
       Mackay model           :  1.5E-007 
       Octanol/air (Koa) model:  3.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3682 E-12 cm3/molecule-sec
      Half-Life =    29.050 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.09E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827
      Log Koc:  0.583 

 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: 0.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      35.11  hours   (1.463 days)
    Half-Life from Model Lake :      463.7  hours   (19.32 days)

 Removal In Wastewater Treatment:
    Total removal:               2.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.3            697          1000       
   Water     44.4            360          1000       
   Soil      45.3            720          1000       
   Sediment  0.082           3.24e+003    0          
     Persistence Time: 349 hr




                    

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