ChemSpider 2D Image | Heneicosane | C21H44

Heneicosane

  • Molecular FormulaC21H44
  • Average mass296.574 Da
  • Monoisotopic mass296.344299 Da
  • ChemSpider ID11897

More details:






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

211-118-9 [EINECS]
629-94-7 [RN]
Heneicosane [ACD/Index Name] [Wiki]
Henicosan [German] [ACD/IUPAC Name]
Henicosane [ACD/IUPAC Name]
Hénicosane [French] [ACD/IUPAC Name]
I93S5U5DMP
MFCD00009346 [MDL number]
n-heneicosane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

286052_ALDRICH [DBID]
442700_SUPELCO [DBID]
51523_FLUKA [DBID]
51525_FLUKA [DBID]
76509_FLUKA [DBID]
76510_FLUKA [DBID]
AI3-36479 [DBID]
BRN 1698194 [DBID]
C08388 [DBID]
CHEBI:28897 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white waxy solid OU Chemical Safety Data (No longer updated) More details
    • Stability:

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 OU Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18198
      Minimize exposure. OU Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like <ital>Periploca laevigata</ital> and <ital>Carthamus tinctorius</ital>. ChEBI CHEBI:32931
      An alkane that has 21 carbons and a straight-chain structure. It has been isolated from plants like Periploca laevigata and Carthamus tinctorius. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:32931
  • Gas Chromatography
    • Retention Index (Kovats):

      2109 (estimated with error: 39) NIST Spectra mainlib_230947, replib_334222, replib_107569
    • Retention Index (Lee):

      360.4 (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: 629947; 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
      360.7 (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: 629947; 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
      342.11 (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: 629947; 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
      348.41 (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: 629947; 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):

      2100 (Column class: All column type... (show more) s; CAS no: 629947; 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: 356.1±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.8±0.8 kJ/mol
Flash Point: 198.8±7.2 °C
Index of Refraction: 1.442
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 11.91
ACD/LogD (pH 5.5): 11.18
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.18
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 375.2±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) =  10.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000142  (Modified Grain method)
    MP  (exp database):  40.5 deg C
    BP  (exp database):  356.5 deg C
    VP  (exp database):  8.73E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000124 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):  2.972e-006
       log Kow used: 10.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9659e-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 :   1.20E+002  atm-m3/mole
   Group Method:   3.01E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.65  (KowWin est)
  Log Kaw used:  3.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8232
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1404  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7695
   Biowin6 (MITI Non-Linear Model):   0.8969
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5353
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6681
     BioHC Half-Life (days)     :  46.5658

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0165 Pa (0.000124 mm Hg)
  Log Koa (Koawin est  ): 6.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000181 
       Octanol/air (Koa) model:  2.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00651 
       Mackay model           :  0.0143 
       Octanol/air (Koa) model:  0.000179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6540 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.815 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.448E+006
      Log Koc:  6.161 

 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: 10.65 (estimated)

 Volatilization from Water:
    Henry LC:  120 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.757  hours
    Half-Life from Model Lake :      163.6  hours   (6.816 days)

 Removal In Wastewater Treatment:
    Total removal:              94.32  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.67  percent
    Total to Air:                1.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           9.63         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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