ChemSpider 2D Image | 4,6-Dimethylundecane | C13H28

4,6-Dimethylundecane

  • Molecular FormulaC13H28
  • Average mass184.361 Da
  • Monoisotopic mass184.219101 Da
  • ChemSpider ID26493

More details:






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

4,6-Dimethylundecan [German] [ACD/IUPAC Name]
4,6-Dimethylundecane [ACD/IUPAC Name]
4,6-Diméthylundécane [French] [ACD/IUPAC Name]
Undecane, 4,6-dimethyl- [ACD/Index Name]
17312-82-2 [RN]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84285
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1185 (estimated with error: 39) NIST Spectra mainlib_60722
      1193 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 17312822; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 11, 1973, 151-159., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 17312822; Active phase: Squalane; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A., Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes, J. Chromatogr. A, 849, 1999, 495-506., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 17312822; Active phase: DC-200; Carrier gas: He; Data type: Kovats RI; Authors: Schomburg, G.; Henneberg, D., Analyse von i-Paraffingemischen aus ?methylene insertion?-bzw. ?methylene-d2 insertion?-Reaktionen mit einer Kombination Capillar-Gas-Chromatographie/Massenspectrometrie, Anal. Chem., 236, 1968, 279-294.) NIST Spectra nist ri
      1199 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 17312822; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 11, 1973, 151-159., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 17312822; Active phase: DC-200; Carrier gas: He; Data type: Kovats RI; Authors: Schomburg, G.; Henneberg, D., Analyse von i-Paraffingemischen aus ?methylene insertion?-bzw. ?methylene-d2 insertion?-Reaktionen mit einer Kombination Capillar-Gas-Chromatographie/Massenspectrometrie, Anal. Chem., 236, 1968, 279-294.) NIST Spectra nist ri
      1210 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; CAS no: 17312822; Active phase: DC-200; Carrier gas: He; Data type: Kovats RI; Authors: Schomburg, G.; Henneberg, D., Analyse von i-Paraffingemischen aus ?methylene insertion?-bzw. ?methylene-d2 insertion?-Reaktionen mit einer Kombination Capillar-Gas-Chromatographie/Massenspectrometrie, Anal. Chem., 236, 1968, 279-294.) NIST Spectra nist ri
      1198 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 17312822; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1193 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 17312822; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) 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: 218.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.6±0.8 kJ/mol
Flash Point: 151.3±7.9 °C
Index of Refraction: 1.424
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 60545.39
ACD/KOC (pH 5.5): 92171.12
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 60545.39
ACD/KOC (pH 7.4): 92171.12
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 243.9±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.478  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03667
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0081725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E+001  atm-m3/mole
   Group Method:   2.74E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7682
   Biowin2 (Non-Linear Model)     :   0.9033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0901  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8508  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4099
   Biowin6 (MITI Non-Linear Model):   0.5219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0503
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1490
     BioHC Half-Life (days)     :  14.0933

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  58.7 Pa (0.44 mm Hg)
  Log Koa (Koawin est  ): 3.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-008 
       Octanol/air (Koa) model:  1.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  1.47E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9021 E-12 cm3/molecule-sec
      Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8340
      Log Koc:  3.921 

 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 = 2.866 (BCF = 733.8)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  12.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :        129  hours   (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.89  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    60.05  percent
    Total to Air:               39.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.24            16.1         1000       
   Water     5.83            360          1000       
   Soil      16.9            720          1000       
   Sediment  76.1            3.24e+003    0          
     Persistence Time: 856 hr




                    

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