ChemSpider 2D Image | 3-Ethyl-2,7-dimethyloctane | C12H26

3-Ethyl-2,7-dimethyloctane

  • Molecular FormulaC12H26
  • Average mass170.335 Da
  • Monoisotopic mass170.203445 Da
  • ChemSpider ID467989

More details:

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

3-Ethyl-2,7-dimethyloctan [German] [ACD/IUPAC Name]
3-Ethyl-2,7-dimethyloctane [ACD/IUPAC Name]
3-Éthyl-2,7-diméthyloctane [French] [ACD/IUPAC Name]
Octane, 3-ethyl-2,7-dimethyl- [ACD/Index Name]
3-ethyl-2,7-dimethyl octane
62183-55-5 [RN]

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

  • Miscellaneous

    • Chemical Class:

      An alkane that is octane substituted by an ethyl group at position 3 and by methyl groups at positions 2 and 7. It is a urinary sex phermone found in male mice. ChEBI CHEBI:139062
  • Gas Chromatography

    • Retention Index (Kovats):

      1022 (estimated with error: 39) NIST Spectra mainlib_61950

    • Retention Index (Normal Alkane):

      1180 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>15C/min =>100C =>4C/min =>250C (1min); CAS no: 62183555; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xie, J.; Sun, B.; Yu, M., Constituents of top fragrance from fresh flowers of Robinia Pseudoacacia L. occurring in China, Flavour Fragr. J., 21, 2006, 798-800.) 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: 198.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.7±0.8 kJ/mol
Flash Point: 69.3±11.7 °C
Index of Refraction: 1.419
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19748.54
ACD/KOC (pH 5.5): 41336.16
ACD/LogD (pH 7.4): 5.95
ACD/BCF (pH 7.4): 19748.54
ACD/KOC (pH 7.4): 41336.16
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 227.7±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1301
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.35E+000  atm-m3/mole
   Group Method:   2.34E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2531
   Biowin6 (MITI Non-Linear Model):   0.2940
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0446
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1439
     BioHC Half-Life (days)     :  13.9288

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  271 Pa (2.03 mm Hg)
  Log Koa (Koawin est  ): 3.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-008 
       Octanol/air (Koa) model:  6.58E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-007 
       Mackay model           :  8.87E-007 
       Octanol/air (Koa) model:  5.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6068 E-12 cm3/molecule-sec
      Half-Life =     0.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3869
      Log Koc:  3.588 

 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 = 3.931 (BCF = 8528)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.35 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.332  hours
    Half-Life from Model Lake :        124  hours   (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.95  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    58.66  percent
    Total to Air:               41.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            17.6         1000       
   Water     10.1            360          1000       
   Soil      13.1            720          1000       
   Sediment  74.3            3.24e+003    0          
     Persistence Time: 539 hr

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