ChemSpider 2D Image | eicosan | C20H42

eicosan

  • Molecular FormulaC20H42
  • Average mass282.547 Da
  • Monoisotopic mass282.328644 Da
  • ChemSpider ID7929

More details:



Featured data source



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

112-95-8 [RN]
204-018-1 [EINECS]
CH3-[CH2]18-CH3
eicosan
Eicosane [ACD/Index Name]
Icosan [German] [ACD/IUPAC Name]
Icosane [ACD/IUPAC Name]
Icosane [French] [ACD/IUPAC Name]
n-Eicosane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

219274_ALDRICH [DBID]
442673_SUPELCO [DBID]
44818_FLUKA [DBID]
44820_FLUKA [DBID]
AI3-28404 [DBID]
CCRIS 663 [DBID]
CHEBI:32929 [DBID]
NCIOpen2_003284 [DBID]
NSC 62789 [DBID]
NSC62789 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystals or wax-like solid Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 A13853
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13853
  • Gas Chromatography
    • Retention Index (Kovats):

      2009 (estimated with error: 39) NIST Spectra mainlib_341441, replib_34730, replib_149863, replib_228774
    • Retention Index (Lee):

      345.2 (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: 112958; 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
      331.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 112958; 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
      327.63 (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: 112958; 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
      333.6 (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: 112958; 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):

      2000 (Column class: All column type... (show more) s; CAS no: 112958; 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: 343.4±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.4±0.8 kJ/mol
Flash Point: 186.5±7.2 °C
Index of Refraction: 1.441
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 11.38
ACD/LogD (pH 5.5): 10.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 358.7±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) =  10.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00031  (Modified Grain method)
    MP  (exp database):  36.8 deg C
    BP  (exp database):  343 deg C
    VP  (exp database):  4.62E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 6.04E-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):  9.409e-006
       log Kow used: 10.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0019 mg/L (25 deg C)
        Exper. Ref:  MACKAY,D & SHIU,WY (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7651e-007 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  MACKAY,D & SHIU,WY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.02E+001  atm-m3/mole
   Group Method:   2.13E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.16  (KowWin est)
  Log Kaw used:  3.567  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8299
   Biowin2 (Non-Linear Model)     :   0.9361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9782  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7618
   Biowin6 (MITI Non-Linear Model):   0.8946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5093
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6017
     BioHC Half-Life (days)     :  39.9638

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000805 Pa (6.04E-006 mm Hg)
  Log Koa (Koawin est  ): 6.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00373 
       Octanol/air (Koa) model:  9.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.119 
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  7.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2410 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.852E+005
      Log Koc:  5.895 

 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: 10.16 (estimated)

 Volatilization from Water:
    Henry LC:  90.2 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.715  hours
    Half-Life from Model Lake :      159.7  hours   (6.653 days)

 Removal In Wastewater Treatment:
    Total removal:              94.65  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.79  percent
    Total to Air:                4.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.344           10.2         1000       
   Water     3.74            360          1000       
   Soil      27.8            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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