ChemSpider 2D Image | 1-Dodecene, 2-ethyl- | C14H28

1-Dodecene, 2-ethyl-

  • Molecular FormulaC14H28
  • Average mass196.372 Da
  • Monoisotopic mass196.219101 Da
  • ChemSpider ID453325

More details:

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

19780-34-8 [RN]
1-Dodecene, 2-ethyl-
3-Methylenetridecane [ACD/IUPAC Name]
3-Méthylènetridécane [French] [ACD/IUPAC Name]
3-Methylentridecan [German] [ACD/IUPAC Name]
3-methylidenetridecane
Tridecane, 3-methylene- [ACD/Index Name]
1-Tetradecene [ACD/Index Name] [ACD/IUPAC Name]
2-Ethyl-1-dodecene
dodec-1-ene, 2-ethyl-

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1380 (estimated with error: 39) NIST Spectra mainlib_8619

    • Retention Index (Normal Alkane):

      1407 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C ^ 10 0C/min -> 200 0C (20 min) ^ 5 0C/min -> 230 0C (50 min); CAS no: 19780348; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Timon, M.L.; Ventanas, J.; Martin, L.; Tejeda, J.F.; Garcia, C., Volatile compounds in supercritical carbon dioxide extracts of Iberian ham, J. Agric. Food Chem., 46(12), 1998, 5143-5150.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 249.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.7±0.8 kJ/mol
Flash Point: 99.8±2.4 °C
Index of Refraction: 1.435
Molar Refractivity: 66.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 6.75
ACD/BCF (pH 5.5): 79605.19
ACD/KOC (pH 5.5): 112117.54
ACD/LogD (pH 7.4): 6.75
ACD/BCF (pH 7.4): 79605.19
ACD/KOC (pH 7.4): 112117.54
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 254.5±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0853  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01066
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0068181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E+000  atm-m3/mole
   Group Method:   1.07E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.068E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.14  (KowWin est)
  Log Kaw used:  2.222  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7625
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0635  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8335  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6353
   Biowin6 (MITI Non-Linear Model):   0.7768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4721
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9467
     BioHC Half-Life (days)     :   8.8458

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.9 Pa (0.0815 mm Hg)
  Log Koa (Koawin est  ): 4.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-007 
       Octanol/air (Koa) model:  2.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.97E-006 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  1.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8575 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.979 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.752E+004
      Log Koc:  4.243 

 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 = 3.123 (BCF = 1327)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.08 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.43  hours
    Half-Life from Model Lake :      133.1  hours   (5.546 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.06  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    64.94  percent
    Total to Air:               33.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           3.37         1000       
   Water     4.18            360          1000       
   Soil      27              720          1000       
   Sediment  68.7            3.24e+003    0          
     Persistence Time: 1.14e+003 hr

Click to predict properties on the Chemicalize site


Advertisement