ChemSpider 2D Image | Docosane | C22H46

Docosane

  • Molecular FormulaC22H46
  • Average mass310.601 Da
  • Monoisotopic mass310.359955 Da
  • ChemSpider ID11899

More details:






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

211-121-5 [EINECS]
629-97-0 [RN]
Docosan [German] [ACD/IUPAC Name]
Docosane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Docosane [French] [ACD/Index Name] [ACD/IUPAC Name]
doeicosane
Methylethylmethane
n-docosane
OW99Q363KO
UNII-OW99Q363KO
More...

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

134457_ALDRICH [DBID]
43940_FLUKA [DBID]
43942_FLUKA [DBID]
442670_SUPELCO [DBID]
442700_SUPELCO [DBID]
76509_FLUKA [DBID]
76510_FLUKA [DBID]
BRN 1698194 [DBID]
C08388 [DBID]
CHEBI:28897 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18050
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A straight-chain alkane with 22 carbon atoms. ChEBI CHEBI:46050
  • Gas Chromatography
    • Retention Index (Kovats):

      2208 (estimated with error: 39) NIST Spectra mainlib_227537, replib_152354, replib_109506
    • Retention Index (Lee):

      374.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 629970; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      356.14 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629970; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      362.61 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629970; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2200 (Column class: All column type... (show more) s; CAS no: 629970; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 368.3±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.1±0.8 kJ/mol
Flash Point: 210.9±7.2 °C
Index of Refraction: 1.444
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 12.44
ACD/LogD (pH 5.5): 11.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 391.7±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) =  11.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-005  (Modified Grain method)
    MP  (exp database):  44.4 deg C
    BP  (exp database):  368.6 deg C
    VP  (exp database):  1.28E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.99E-006 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):  9.367e-007
       log Kow used: 11.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1061e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E+002  atm-m3/mole
   Group Method:   4.25E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.15  (KowWin est)
  Log Kaw used:  3.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.9077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1094  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9377  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7772
   Biowin6 (MITI Non-Linear Model):   0.8991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5613
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6240
     BioHC Half-Life (days)     :  42.0748

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 7.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  5.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.000426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0671 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.671E+006
      Log Koc:  6.427 

 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: 11.15 (estimated)

 Volatilization from Water:
    Henry LC:  159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.798  hours
    Half-Life from Model Lake :      167.4  hours   (6.975 days)

 Removal In Wastewater Treatment:
    Total removal:              94.16  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  percent
    Total to Air:                0.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           9.15         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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