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ChemSpider 2D Image | 3-Ethyl-3-methylheptane | C10H22

3-Ethyl-3-methylheptane

  • Molecular FormulaC10H22
  • Average mass142.282 Da
  • Monoisotopic mass142.172150 Da
  • ChemSpider ID123652

More details:

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

17302-01-1 [RN]
3-Ethyl-3-methylheptan [German] [ACD/IUPAC Name]
3-Ethyl-3-methylheptane [ACD/IUPAC Name]
3-Éthyl-3-méthylheptane [French] [ACD/IUPAC Name]
3-Methyl-3-ethylheptane
Heptane, 3-ethyl-3-methyl- [ACD/Index Name]
3-ethyl-3-methyl heptane
Heptane,3-ethyl-3-methyl-
MFCD00048812

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

  • Gas Chromatography

    • Retention Index (Kovats):

      931 (estimated with error: 39) NIST Spectra mainlib_227578, replib_114155
      947.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.259 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 17302011; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      947.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 17302011; Active phase: DB-1; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      940 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 17302011; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      953 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 60 C; CAS no: 17302011; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 17302011; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189.) NIST Spectra nist ri
      952.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 95 C; CAS no: 17302011; Active phase: Vacuum Grease Oil (VM-4); Carrier gas: N2; Data type: Kovats RI; Authors: Sultanov, N.T.; Arustamova, L.G., Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices, J. Chromatogr., 115, 1975, 553-558.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      953 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 17302011; Active phase: OV-101; Data type: Normal alkane RI; Authors: Du, Y.; Liang, Y., Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit, Comput. Biol. Chem., 27, 2003, 339-353.) NIST Spectra nist ri

    • Retention Index (Linear):

      940 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 17302011; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 164.2±7.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.4±0.8 kJ/mol
Flash Point: 45.2±11.7 °C
Index of Refraction: 1.414
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5757.30
ACD/KOC (pH 5.5): 17106.32
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5757.30
ACD/KOC (pH 7.4): 17106.32
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 23.2±3.0 dyne/cm
Molar Volume: 193.7±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.9675
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22572 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E+000  atm-m3/mole
   Group Method:   8.10E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.360E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  2.336  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6043
   Biowin2 (Non-Linear Model)     :   0.7519
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7581  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6052
   Biowin6 (MITI Non-Linear Model):   0.7393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0042
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1088
     BioHC Half-Life (days)     :  12.8457

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  337 Pa (2.53 mm Hg)
  Log Koa (Koawin est  ): 2.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-009 
       Octanol/air (Koa) model:  1.56E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-007 
       Mackay model           :  7.11E-007 
       Octanol/air (Koa) model:  1.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9417 E-12 cm3/molecule-sec
      Half-Life =     1.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1297
      Log Koc:  3.113 

 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 = 3.259 (BCF = 1815)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.3 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.217  hours
    Half-Life from Model Lake :      113.3  hours   (4.721 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.97  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    50.71  percent
    Total to Air:               49.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.7            37           1000       
   Water     30              360          1000       
   Soil      10.2            720          1000       
   Sediment  46.1            3.24e+003    0          
     Persistence Time: 199 hr

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