ChemSpider 2D Image | Trichloroacetone | C3H3Cl3O

Trichloroacetone

  • Molecular FormulaC3H3Cl3O
  • Average mass161.414 Da
  • Monoisotopic mass159.924942 Da
  • ChemSpider ID12926

More details:






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

1,1,1-Trichloraceton [German] [ACD/IUPAC Name]
1,1,1-TRICHLOROACETONE [ACD/IUPAC Name]
1,1,1-Trichloroacétone [French] [ACD/IUPAC Name]
1,1,1-trichloropropan-2-one
2-Propanone, 1,1,1-trichloro- [ACD/Index Name]
2-Propanone, trichloro-
918-00-3 [RN]
MFCD00018829 [MDL number]
Trichloroacetone
α,α,α-Trichloroacetone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NW27ZG5LDA [DBID]
AI3-19851 [DBID]
BRN 1748883 [DBID]
CCRIS 7196 [DBID]
NSC 2645 [DBID]
NSC2645 [DBID]
UNII:NW27ZG5LDA [DBID]
UNII-NW27ZG5LDA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      843 (estimated with error: 89) NIST Spectra mainlib_237236, replib_34179
    • Retention Index (Normal Alkane):

      825.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 918003; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      844.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Description: 6 min at 35 0C; 35 - 100 0C at 5 deg/min; 100 - 250 0C at 10 deg/min; hold 15 min at 250 0C; CAS no: 918003; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Rosenberg, C.; Aalto, T.; Tornaeus, J.; Hesso, A.; Jappinen, P.; Vainio, H., Identification by capillary gas chromatography-mass spectrometry of volatile organohalogen compounds formed during bleaching of kraft pulp, J. Chromatogr., 552, 1991, 265-272.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 134.5±0.0 °C at 760 mmHg
Vapour Pressure: 8.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.73
ACD/KOC (pH 5.5): 404.03
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.73
ACD/KOC (pH 7.4): 404.03
Polar Surface Area: 17 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 109.4±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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  149 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7445
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.198E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -4.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1594
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   3.1374  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0136
 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):  512 Pa (3.84 mm Hg)
  Log Koa (Koawin est  ): 5.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.86E-009 
       Octanol/air (Koa) model:  3.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.12E-007 
       Mackay model           :  4.69E-007 
       Octanol/air (Koa) model:  2.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0150 E-12 cm3/molecule-sec
      Half-Life =   714.972 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.728
      Log Koc:  0.941 

 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 = 0.163 (BCF = 1.455)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      344.1  hours   (14.34 days)
    Half-Life from Model Lake :       3860  hours   (160.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.14            1.72e+004    1000       
   Water     47.7            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 808 hr




                    

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