Found 1 result

Search term: HMSWAIKSFDFLKN-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Hexacosane | C26H54


  • Molecular FormulaC26H54
  • Average mass366.707 Da
  • Monoisotopic mass366.422546 Da
  • ChemSpider ID11901

More details:

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

630-01-3 [RN]
Hexacosan [German] [ACD/IUPAC Name]
Hexacosane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Hexacosane [French] [ACD/Index Name] [ACD/IUPAC Name]
211-124-1 [EINECS]

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

52183_FLUKA [DBID]
52185_FLUKA [DBID]
CHEBI:32940 [DBID]
NSC 122457 [DBID]
NSC122457 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      57 °C TCI H0050
      56-58 °C Alfa Aesar
      55-58 °C Indofine [05-2600] , [05-2600]
      56.4 °C Jean-Claude Bradley Open Melting Point Dataset 19032
      57 °C Jean-Claude Bradley Open Melting Point Dataset 8064
      56-58 °C Alfa Aesar 42461
      55-58 °C Indofine [05-2600] , [05-2600] , [05-2600]
      56.4 °C FooDB FDB001818
    • Experimental Solubility:

      chloroform: 0.1 g/mL, clear Indofine [05-2600]
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2606 (estimated with error: 39) NIST Spectra mainlib_231554, replib_379947, replib_107147, replib_151265
    • Retention Index (Lee):

      415.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 630013; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      415.93 (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: 630013; 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):

      2600 (Column class: All column type... (show more) s; CAS no: 630013; 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: 412.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±0.8 kJ/mol
Flash Point: 257.6±8.0 °C
Index of Refraction: 1.448
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 14.57
ACD/LogD (pH 5.5): 13.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 457.7±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) =  13.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-006  (Modified Grain method)
    MP  (exp database):  56.4 deg C
    BP  (exp database):  412.2 deg C
    VP  (exp database):  4.69E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 9.59E-007 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):  9.071e-009
       log Kow used: 13.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0017 mg/L (25 deg C)
        Exper. Ref:  SHAW,DG (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6672e-007 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  SHAW,DG (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E+002  atm-m3/mole
   Group Method:   1.69E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.798E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.11  (KowWin est)
  Log Kaw used:  4.305  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7898
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8080
   Biowin6 (MITI Non-Linear Model):   0.9077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6652
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8896
     BioHC Half-Life (days)     :  77.5580

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000128 Pa (9.59E-007 mm Hg)
  Log Koa (Koawin est  ): 8.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.000157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.459 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.0124 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7193 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.556 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.091E+007
      Log Koc:  7.490 

 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: 13.11 (estimated)

 Volatilization from Water:
    Henry LC:  494 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.954  hours
    Half-Life from Model Lake :      181.9  hours   (7.579 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.264           7.61         1000       
   Water     3.73            360          1000       
   Soil      28              720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form