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ChemSpider 2D Image | Undecane | C11H24

Undecane

  • Molecular FormulaC11H24
  • Average mass156.308 Da
  • Monoisotopic mass156.187805 Da
  • ChemSpider ID13619

More details:






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

1120-21-4 [RN]
214-300-6 [EINECS]
MFCD00008959 [MDL number]
n-Undecane
Undecan [German] [ACD/IUPAC Name]
Undecane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Undécane [French] [ACD/IUPAC Name]
YQ1525000
4-01-00-00487 [Beilstein]
More...

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

JV0QT00NUE [DBID]
442714_SUPELCO [DBID]
94000_FLUKA [DBID]
AI3-21126 [DBID]
BRN 1697099 [DBID]
CCRIS 3796 [DBID]
CCRIS 661 [DBID]
CHEBI:32899 [DBID]
D12 [DBID]
HSDB 5791 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1115 (estimated with error: 39) NIST Spectra mainlib_227975, replib_60767, replib_107774, replib_114185, replib_249213
    • Retention Index (Lee):

      180.44 (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: 1120214; 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
      183.23 (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: 1120214; 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):

      1100 (Column class: All column type... (show more) s; CAS no: 1120214; 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: 0.7±0.1 g/cm3
Boiling Point: 196.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.5±0.8 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.419
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.60
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32439.46
ACD/KOC (pH 5.5): 58967.24
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32439.46
ACD/KOC (pH 7.4): 58967.24
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 210.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.629  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -25.6 deg C
    BP  (exp database):  195.9 deg C
    VP  (exp database):  4.12E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2571
       log Kow used: 5.74 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0044 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029256 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E+000  atm-m3/mole
   Group Method:   9.52E+000  atm-m3/mole
   Exper Database: 1.93E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  1.897  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8900
   Biowin2 (Non-Linear Model)     :   0.9888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4504  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6927
   Biowin6 (MITI Non-Linear Model):   0.8718
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2754
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0041
     BioHC Half-Life (days)     :  10.0938

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  54.9 Pa (0.412 mm Hg)
  Log Koa (Koawin est  ): 3.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-008 
       Octanol/air (Koa) model:  1.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.37E-006 
       Octanol/air (Koa) model:  1.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5235 E-12 cm3/molecule-sec
      Half-Life =     0.854 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.17E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3179
      Log Koc:  3.502 

 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 = 2.722 (BCF = 527.8)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.93 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.276  hours
    Half-Life from Model Lake :      118.8  hours   (4.948 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.85  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    57.81  percent
    Total to Air:               41.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.14            19.4         1000       
   Water     15              208          1000       
   Soil      35.4            416          1000       
   Sediment  45.4            1.87e+003    0          
     Persistence Time: 302 hr




                    

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