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ChemSpider 2D Image | Tridecane | C13H28

Tridecane

  • Molecular FormulaC13H28
  • Average mass184.361 Da
  • Monoisotopic mass184.219101 Da
  • ChemSpider ID11882

More details:






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

211-093-4 [EINECS]
4-01-00-00553 [Beilstein]
629-50-5 [RN]
A3LZF0L939
MFCD00008979 [MDL number]
n-Tridecane
Tridecan [German] [ACD/IUPAC Name]
Tridecane [ACD/Index Name] [ACD/IUPAC Name]
Tridécane [French] [ACD/IUPAC Name]
YD3025000
More...

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

PubChem Substance ID 329765577 [DBID]
297879_ALDRICH [DBID]
44010_FLUKA [DBID]
44030_FLUKA [DBID]
442671_SUPELCO [DBID]
442700_SUPELCO [DBID]
442713_SUPELCO [DBID]
76509_FLUKA [DBID]
76510_FLUKA [DBID]
91490_FLUKA [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1313 (estimated with error: 39) NIST Spectra mainlib_61976, replib_114282, replib_34726, replib_107767, replib_229227
    • Retention Index (Lee):

      218.83 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629505; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      221.55 (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: 40 C; End T: 310 C; Start time: 1 min; CAS no: 629505; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1300 (Column class: All column type... (show more) s; CAS no: 629505; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) 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: 234.5±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.2±0.8 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 7.37
ACD/BCF (pH 5.5): 234010.59
ACD/KOC (pH 5.5): 242590.55
ACD/LogD (pH 7.4): 7.37
ACD/BCF (pH 7.4): 234010.59
ACD/KOC (pH 7.4): 242590.55
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 243.1±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0921  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5.3 deg C
    BP  (exp database):  235.4 deg C
    VP  (exp database):  5.58E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02746
       log Kow used: 6.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.0047 mg/L (25 deg C)
        Exper. Ref:  COATES,M ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029098 mg/L
    Wat Sol (Exper. database match) =  0.00
       Exper. Ref:  COATES,M ET AL. (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E+001  atm-m3/mole
   Group Method:   1.90E+001  atm-m3/mole
   Exper Database: 2.88E+00  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.136E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  2.071  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8766
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3884  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1199  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7080
   Biowin6 (MITI Non-Linear Model):   0.8772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3274
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1369
     BioHC Half-Life (days)     :  13.7043

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.44 Pa (0.0558 mm Hg)
  Log Koa (Koawin est  ): 4.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E-007 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.46E-005 
       Mackay model           :  3.23E-005 
       Octanol/air (Koa) model:  8.96E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3496 E-12 cm3/molecule-sec
      Half-Life =     0.697 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 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 = 2.979 (BCF = 952.3)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.88 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :        129  hours   (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.42  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    62.68  percent
    Total to Air:               36.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            16           1000       
   Water     6.94            208          1000       
   Soil      30.6            416          1000       
   Sediment  61.2            1.87e+003    0          
     Persistence Time: 577 hr




                    

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