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ChemSpider 2D Image | 2,3-Dimethyldodecane | C14H30

2,3-Dimethyldodecane

  • Molecular FormulaC14H30
  • Average mass198.388 Da
  • Monoisotopic mass198.234756 Da
  • ChemSpider ID455311

More details:






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

2,3-Dimethyldodecan [German] [ACD/IUPAC Name]
2,3-Dimethyldodecane [ACD/IUPAC Name]
2,3-Diméthyldodécane [French] [ACD/IUPAC Name]
Dodecane, 2,3-dimethyl- [ACD/Index Name]
6117-98-2 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1285 (estimated with error: 39) NIST Spectra mainlib_280202
    • Retention Index (Linear):

      1353 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 6117982; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) 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: 246.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.4±0.8 kJ/mol
Flash Point: 184.7±7.9 °C
Index of Refraction: 1.427
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 112864.53
ACD/KOC (pH 5.5): 143945.91
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 112864.53
ACD/KOC (pH 7.4): 143945.91
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 260.4±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.187  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01187
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0025538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E+001  atm-m3/mole
   Group Method:   3.88E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.113E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  2.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7615
   Biowin2 (Non-Linear Model)     :   0.8844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0591  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8306  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.5281
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0763
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2154
     BioHC Half-Life (days)     :  16.4216

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  23.3 Pa (0.175 mm Hg)
  Log Koa (Koawin est  ): 4.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  4.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-006 
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  3.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0305 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.499E+004
      Log Koc:  4.176 

 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 = 3.214 (BCF = 1638)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  16.5 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.437  hours
    Half-Life from Model Lake :      133.8  hours   (5.574 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.77  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    61.00  percent
    Total to Air:               38.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.809           15.1         1000       
   Water     4.58            360          1000       
   Soil      20.7            720          1000       
   Sediment  73.9            3.24e+003    0          
     Persistence Time: 1.04e+003 hr




                    

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