ChemSpider 2D Image | Chloral | C2HCl3O

Chloral

  • Molecular FormulaC2HCl3O
  • Average mass147.388 Da
  • Monoisotopic mass145.909302 Da
  • ChemSpider ID13863645

More details:






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

2,2,2-Trichloroacetaldehyde
2,2,2-trichloroethanal
200-911-5 [EINECS]
75-87-6 [RN]
Acetaldehyde, 2,2,2-trichloro- [ACD/Index Name]
Acetaldehyde, trichloro-
Anhydrous chloral
CCl3CHO [Formula]
Chloral [Wiki]
chloral anhydrous
More...

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

23080_FLUKA [DBID]
23090_FLUKA [DBID]
BRN 0506422 [DBID]
C14866 [DBID]
C8612_SIGMA [DBID]
CCRIS 852 [DBID]
HSDB 2557 [DBID]
RCRA waste no. U034 [DBID]
RCRA waste number U034 [DBID]
UN2075 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless oily liquid with a pungent odour Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Flammable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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

      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An organochlorine compound that consists of acetaldehyde where all the methyl hydrogens are replaced by chloro groups. ChEBI CHEBI:48814
  • Gas Chromatography
    • Retention Index (Kovats):

      796 (estimated with error: 89) NIST Spectra mainlib_159205, replib_4387, replib_21380
      715 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 75876; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      695 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 75876; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999.) NIST Spectra nist ri
      699.1 (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: 75876; 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

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

Density: 1.6±0.1 g/cm3
Boiling Point: 97.8±0.0 °C at 760 mmHg
Vapour Pressure: 41.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 14.9±26.5 °C
Index of Refraction: 1.471
Molar Refractivity: 26.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.69
ACD/KOC (pH 5.5): 214.51
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.69
ACD/KOC (pH 7.4): 214.51
Polar Surface Area: 17 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 93.1±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) =  1.19
    Log Kow (Exper. database match) =  0.99
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  41.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -57.5 deg C
    BP  (exp database):  97.8 deg C
    VP  (exp database):  5.00E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.112e+004
       log Kow used: 0.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3e+004 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40807 mg/L
    Wat Sol (Exper. database match) =  30000.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.91E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.185E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (exp database)
  Log Kaw used:  -6.925  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4439
   Biowin2 (Non-Linear Model)     :   0.6931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1641  (months      )
   Biowin4 (Primary Survey Model) :   3.3765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7559
   Biowin6 (MITI Non-Linear Model):   0.3766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5804
 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):  6.67E+003 Pa (50 mm Hg)
  Log Koa (Koawin est  ): 7.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-010 
       Octanol/air (Koa) model:  2.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-008 
       Mackay model           :  3.6E-008 
       Octanol/air (Koa) model:  0.00161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1646 E-12 cm3/molecule-sec
      Half-Life =     9.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.097
      Log Koc:  0.785 

 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: 0.99 (expkow database)

 Volatilization from Water:
    Henry LC:  2.91E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.443E+005  hours   (1.018E+004 days)
    Half-Life from Model Lake : 2.665E+006  hours   (1.11E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0309          160          1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.4            2.88e+003    1000       
   Sediment  0.0927          1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form