ChemSpider 2D Image | 3-Ethyl-5-methylheptane | C10H22

3-Ethyl-5-methylheptane

  • Molecular FormulaC10H22
  • Average mass142.282 Da
  • Monoisotopic mass142.172150 Da
  • ChemSpider ID93625

More details:






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

3-Ethyl-5-methylheptan [German] [ACD/IUPAC Name]
3-Ethyl-5-methylheptane [ACD/IUPAC Name]
3-Éthyl-5-méthylheptane [French] [ACD/IUPAC Name]
52896-90-9 [RN]
Heptane, 3-ethyl-5-methyl
Heptane, 3-ethyl-5-methyl- [ACD/Index Name]
5396-66-7 [RN]
5-Ethyl-3-methylheptane
Heptane, 5-ethyl-3-methyl
heptane, 5-ethyl-3-methyl-
  • Gas Chromatography
    • Retention Index (Kovats):

      887 (estimated with error: 39) NIST Spectra mainlib_61791
      949.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 52896909; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      928 (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: 52896909; 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
      924 (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: 52896909; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      924 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 52896909; 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
      949 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 52896909; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Spieksma, W., Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool, J. Hi. Res. Chromatogr., 22(10), 1999, 565-588.) NIST Spectra nist ri
    • Retention Index (Linear):

      938 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: -40 C; End T: 230 C; CAS no: 52896909; Active phase: Ultra-1; Data type: Linear RI; Authors: Olson, K.L.; Sinkevitch, R.M.; Sloane, T.M., Speciation and Quantitation of Hydrocarbons in Gasoline Engine Exhaust, J. Chromatogr. Sci., 30, 1992, 500-508.) 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: 160.0±7.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.0±0.8 kJ/mol
Flash Point: 82.7±7.9 °C
Index of Refraction: 1.411
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): 5.22
ACD/BCF (pH 5.5): 5454.52
ACD/KOC (pH 5.5): 16457.45
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5454.52
ACD/KOC (pH 7.4): 16457.45
Polar Surface Area: 0 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 194.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  158.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.038
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25757 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:   9.74E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.421E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  2.336  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8847  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3868
   Biowin6 (MITI Non-Linear Model):   0.5035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2901
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9498
     BioHC Half-Life (days)     :   8.9086

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  435 Pa (3.26 mm Hg)
  Log Koa (Koawin est  ): 2.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-009 
       Octanol/air (Koa) model:  1.46E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-007 
       Mackay model           :  5.52E-007 
       Octanol/air (Koa) model:  1.17E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0737 E-12 cm3/molecule-sec
      Half-Life =     0.886 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1393
      Log Koc:  3.144 

 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 = 3.231 (BCF = 1703)
       log Kow used: 5.11 (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:    50.16  percent
    Total to Air:               49.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10              21.3         1000       
   Water     32.6            360          1000       
   Soil      10.4            720          1000       
   Sediment  47              3.24e+003    0          
     Persistence Time: 184 hr




                    

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