ChemSpider 2D Image | 4-Ethyldecane | C12H26

4-Ethyldecane

  • Molecular FormulaC12H26
  • Average mass170.335 Da
  • Monoisotopic mass170.203445 Da
  • ChemSpider ID452929

More details:






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

4-Ethyldecan [German] [ACD/IUPAC Name]
4-Ethyldecane [ACD/IUPAC Name]
4-Éthyldécane [French] [ACD/IUPAC Name]
Decane, 4-ethyl- [ACD/Index Name]
  • Gas Chromatography
    • Retention Index (Kovats):

      1150 (estimated with error: 39) NIST Spectra mainlib_280945
      1147 (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: 1636448; 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
      1135 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 1636448; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rappoport, S.; Gaumann, T., 114. L'indice de retention des alcanes isomeres en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1145-1158.) NIST Spectra nist ri
    • Retention Index (Linear):

      1152 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 1636448; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) 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: 206.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.5±0.8 kJ/mol
Flash Point: 59.8±11.4 °C
Index of Refraction: 1.421
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34863.87
ACD/KOC (pH 5.5): 62089.18
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34863.87
ACD/KOC (pH 7.4): 62089.18
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 227.0±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.697  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.09742
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015515 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:   1.62E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  2.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7749
   Biowin2 (Non-Linear Model)     :   0.9194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1211  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8710  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5513
   Biowin6 (MITI Non-Linear Model):   0.7316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3217
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0213
     BioHC Half-Life (days)     :  10.5030

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  85.2 Pa (0.639 mm Hg)
  Log Koa (Koawin est  ): 3.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.52E-008 
       Octanol/air (Koa) model:  9.29E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-006 
       Mackay model           :  2.82E-006 
       Octanol/air (Koa) model:  7.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6236 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5395
      Log Koc:  3.732 

 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 = 2.544 (BCF = 350)
       log Kow used: 6.16 (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:              99.94  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.15  percent
    Total to Air:               40.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            17.6         1000       
   Water     8.4             360          1000       
   Soil      14.6            720          1000       
   Sediment  75              3.24e+003    0          
     Persistence Time: 631 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form