ChemSpider 2D Image | Chloral hydrate | C2H3Cl3O2

Chloral hydrate

  • Molecular FormulaC2H3Cl3O2
  • Average mass165.403 Da
  • Monoisotopic mass163.919861 Da
  • ChemSpider ID2606

More details:



Featured data source



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

1,1,1-Trichloro-2,2-ethanediol
1,1-Ethanediol, 2,2,2-trichloro- [ACD/Index Name]
2,2,2-Trichlor-1,1-ethandiol [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1,1-ethanediol [ACD/IUPAC Name]
2,2,2-Trichloro-1,1-éthanediol [French] [ACD/IUPAC Name]
2,2,2-Trichloroethane-1,1-diol
2,2,2-Trichloro-ethane-1,1-diol
302-17-0 [RN]
Chloral hydrate [BAN] [JAN] [JP15] [USP] [Wiki]
Chloralhydrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28142 [DBID]
15307_RIEDEL [DBID]
23100_FLUKA [DBID]
47335U_SUPELCO [DBID]
AI3-00082 [DBID]
bi 3411 [DBID]
BRN 1698497 [DBID]
c0011 [DBID]
C06899 [DBID]
C8383_SIGMA [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystals with a pentrating odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be air or light sensitive. Incompatible withalcohols, cyanides, iodine, strong bases, carbonates. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 480 mg kg-1, IPR-RAT LD50 500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      996 (estimated with error: 89) NIST Spectra mainlib_118677, replib_228873, replib_6155, replib_75231
    • Retention Index (Normal Alkane):

      698 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 302170; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      695 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 302170; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 96.3±0.0 °C at 760 mmHg
Vapour Pressure: 25.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±6.0 kJ/mol
Flash Point: 57.3±25.9 °C
Index of Refraction: 1.546
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.79
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 63.68
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 63.64
Polar Surface Area: 40 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 91.1±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) =  0.98
    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):  205.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2  (Modified Grain method)
    MP  (exp database):  57 deg C
    BP  (exp database):  98 deg C
    VP  (exp database):  1.50E+01 mm Hg at 25 deg C
    Subcooled liquid VP: 31.1 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9225
       log Kow used: 0.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.83e+006 mg/L (38 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  3830000.00
       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 :   5.71E-009  atm-m3/mole
   Group Method:   1.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-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:  -6.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4682
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5626
   Biowin6 (MITI Non-Linear Model):   0.1348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5576
 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):  4.15E+003 Pa (31.1 mm Hg)
  Log Koa (Koawin est  ): 7.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-010 
       Octanol/air (Koa) model:  1.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-008 
       Mackay model           :  5.79E-008 
       Octanol/air (Koa) model:  0.000822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9198 E-12 cm3/molecule-sec
      Half-Life =     5.571 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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:  5.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+005  hours   (5495 days)
    Half-Life from Model Lake : 1.439E+006  hours   (5.995E+004 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       0.0734          134          1000       
   Water     40.9            900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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