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ChemSpider 2D Image | Octacosane | C28H58


  • Molecular FormulaC28H58
  • Average mass394.760 Da
  • Monoisotopic mass394.453857 Da
  • ChemSpider ID11902

More details:

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

630-02-4 [RN]
Octacosan [German] [ACD/IUPAC Name]
Octacosane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Octacosane [French] [ACD/Index Name] [ACD/IUPAC Name]
16416-33-4 [RN]
211-125-7 [EINECS]

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

74684_FLUKA [DBID]
74690_FLUKA [DBID]
AI3-52615 [DBID]
CHEBI:32943 [DBID]
NSC 5549 [DBID]
NSC5549 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2804 (estimated with error: 39) NIST Spectra mainlib_229447, replib_134306, replib_149865
    • Retention Index (Lee):

      461.8 (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: 630024; 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
      442.42 (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: 630024; 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):

      2800 (Column class: All column type... (show more) s; CAS no: 630024; 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: 431.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.1±0.8 kJ/mol
Flash Point: 280.1±8.0 °C
Index of Refraction: 1.450
Molar Refractivity: 131.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 15.63
ACD/LogD (pH 5.5): 14.45
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.45
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 490.7±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) =  14.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-006  (Modified Grain method)
    MP  (exp database):  64.5 deg C
    BP  (exp database):  431.6 deg C
    VP  (exp database):  1.60E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 3.93E-009 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):  8.844e-010
       log Kow used: 14.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9477e-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 :   8.70E+002  atm-m3/mole
   Group Method:   3.38E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.104E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.09  (KowWin est)
  Log Kaw used:  4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9234  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8233
   Biowin6 (MITI Non-Linear Model):   0.9117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7172
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0224
     BioHC Half-Life (days)     : 105.3001

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.24E-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 9.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  0.000849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0636 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5454 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+008
      Log Koc:  8.022 

 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: 14.09 (estimated)

 Volatilization from Water:
    Henry LC:  870 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.027  hours
    Half-Life from Model Lake :      188.7  hours   (7.863 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           7.02         1000       
   Water     3.73            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.25e+003 hr


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