ChemSpider 2D Image | 4,11-Dimethyltetradecane | C16H34

4,11-Dimethyltetradecane

  • Molecular FormulaC16H34
  • Average mass226.441 Da
  • Monoisotopic mass226.266052 Da
  • ChemSpider ID97373

More details:






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

4,11-Dimethyltetradecan [German] [ACD/IUPAC Name]
4,11-Dimethyltetradecane [ACD/IUPAC Name]
4,11-Diméthyltétradécane [French] [ACD/IUPAC Name]
Tetradecane, 4,11-dimethyl- [ACD/Index Name]
55045-12-0 [RN]

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

  • Gas Chromatography
    • Retention Index (Kovats):

      1483 (estimated with error: 39) NIST Spectra mainlib_10731
    • Retention Index (Linear):

      1462 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 290 C; CAS no: 55045120; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, C.-X.; Liang, Y.-Z.; Fang, H.-Z.; Li, X.-N., Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils, J. Chromatogr. A, 1096, 2005, 76-85.) NIST Spectra nist ri
      1462.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 290 C; CAS no: 55045120; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, C.-X.; Liang, Y.-Z.; Fang, H.-Z.; Li, X.-N., Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils, J. Chromatogr. A, 1096, 2005, 76-85.) NIST Spectra nist ri
      1464.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 80 C; End T: 290 C; CAS no: 55045120; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, C.-X.; Liang, Y.-Z.; Fang, H.-Z.; Li, X.-N., Temperature-programmed retention indices for gas chromatography-mass spectroscopy analysis of plant essential oils, J. Chromatogr. A, 1096, 2005, 76-85.) 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: 276.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.4±0.8 kJ/mol
Flash Point: 219.6±7.9 °C
Index of Refraction: 1.432
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 8.89
ACD/LogD (pH 5.5): 7.67
ACD/BCF (pH 5.5): 396770.03
ACD/KOC (pH 5.5): 354002.59
ACD/LogD (pH 7.4): 7.67
ACD/BCF (pH 7.4): 396770.03
ACD/KOC (pH 7.4): 354002.59
Polar Surface Area: 0 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 293.4±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0307  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001227
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E+001  atm-m3/mole
   Group Method:   7.73E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.455E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  3.074  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6397
   Biowin2 (Non-Linear Model)     :   0.4485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5210  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.5403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4460
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3482
     BioHC Half-Life (days)     :  22.2955

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.07 Pa (0.0305 mm Hg)
  Log Koa (Koawin est  ): 4.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-007 
       Octanol/air (Koa) model:  2.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-005 
       Mackay model           :  5.9E-005 
       Octanol/air (Koa) model:  1.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1412 E-12 cm3/molecule-sec
      Half-Life =     0.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.373 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.232E+004
      Log Koc:  4.719 

 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 = 1.869 (BCF = 73.92)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  29 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.536  hours
    Half-Life from Model Lake :      142.9  hours   (5.956 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.97  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    65.64  percent
    Total to Air:               33.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.219           12.7         1000       
   Water     2.04            900          1000       
   Soil      23.4            1.8e+003     1000       
   Sediment  74.3            8.1e+003     0          
     Persistence Time: 2.89e+003 hr




                    

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