ChemSpider 2D Image | MFCD18430958 | C14H30

MFCD18430958

  • Molecular FormulaC14H30
  • Average mass198.388 Da
  • Monoisotopic mass198.234756 Da
  • ChemSpider ID30987

More details:






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

7-Methyltridecan [German] [ACD/IUPAC Name]
7-Methyltridecane [ACD/IUPAC Name]
7-Méthyltridécane [French] [ACD/IUPAC Name]
MFCD18430958
Tridecane, 7-methyl- [ACD/Index Name]
26730-14-3 [RN]

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

NSC59169 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1349 (estimated with error: 39) NIST Spectra mainlib_34448
      1345 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 26730143; 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 (Normal Alkane):

      1351.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 310 C; End time: 5 min; CAS no: 26730143; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic - mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum & Coal, 49(3), 2007, 51-62.) NIST Spectra nist ri
      1342 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 26730143; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
    • Retention Index (Linear):

      1351 (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: 26730143; 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: 242.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.0±0.8 kJ/mol
Flash Point: 78.0±11.4 °C
Index of Refraction: 1.428
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.01
ACD/LogD (pH 5.5): 7.16
ACD/BCF (pH 5.5): 164180.84
ACD/KOC (pH 5.5): 188236.77
ACD/LogD (pH 7.4): 7.16
ACD/BCF (pH 7.4): 164180.84
ACD/KOC (pH 7.4): 188236.77
Polar Surface Area: 0 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 260.0±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) =  7.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -37.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01028
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015238 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:   3.22E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.743E+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:  2.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8700
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3574  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0996  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5666
   Biowin6 (MITI Non-Linear Model):   0.7411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0560
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1541
     BioHC Half-Life (days)     :  14.2598

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 4.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  5.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  4.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0389 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-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 = 3.114 (BCF = 1299)
       log Kow used: 7.14 (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:              99.74  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    61.23  percent
    Total to Air:               38.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.25            15.1         1000       
   Water     6.53            208          1000       
   Soil      25.8            416          1000       
   Sediment  66.4            1.87e+003    0          
     Persistence Time: 598 hr




                    

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