ChemSpider 2D Image | 1-Tridecyne | C13H24

1-Tridecyne

  • Molecular FormulaC13H24
  • Average mass180.330 Da
  • Monoisotopic mass180.187805 Da
  • ChemSpider ID105232

More details:

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

1-Tridecin [German] [ACD/IUPAC Name]
1-Tridecyne [ACD/Index Name] [ACD/IUPAC Name]
1-Tridécyne [French] [ACD/IUPAC Name]
26186-02-7 [RN]
tridec-1-yne
1-C13H24
247-511-7 [EINECS]
97%
MFCD00015074 [MDL number]

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

  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L02481
  • Gas Chromatography

    • Retention Index (Kovats):

      1311 (estimated with error: 39) NIST Spectra mainlib_142642, replib_114705, replib_232732
      1313 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 26186027; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Kuningas, K.; Rang, S.; Kailas, T., Relationship between the structure and retention of n-alkenes and n-alkynes on silicone phases, J. Chromatogr., 520, 1990, 137-148.) NIST Spectra nist ri
      1283 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 107 m; Column type: Capillary; Start T: 80 C; CAS no: 26186027; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Sojak, L.; Farkas, P.; Ostrovsky, I.; Janak, J.; Chretien, J.R., Capillary gas chromatography of C5 - C13 branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 557, 1991, 241-253.) NIST Spectra nist ri
      1296 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 26186027; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460.) NIST Spectra nist ri
      1297 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 26186027; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460.) NIST Spectra nist ri
      1298 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 190 C; CAS no: 26186027; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460.) NIST Spectra nist ri
      1532 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 26186027; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1533 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 26186027; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 120 C; CAS no: 26186027; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 140 C; CAS no: 26186027; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 26186027; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1503.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 26186027; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1506.7 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 26186027; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1526.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 26186027; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1527.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 26186027; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) 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: 233.9±3.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.1±0.8 kJ/mol
Flash Point: 92.6±1.4 °C
Index of Refraction: 1.443
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19234.86
ACD/KOC (pH 5.5): 40563.70
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19234.86
ACD/KOC (pH 7.4): 40563.70
Polar Surface Area: 0 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 226.9±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.112  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.131
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-001  atm-m3/mole
   Group Method:   4.88E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  1.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0990  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8566  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6702
   Biowin6 (MITI Non-Linear Model):   0.8367
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6987
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0569
     BioHC Half-Life (days)     :  11.3996

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.1 Pa (0.106 mm Hg)
  Log Koa (Koawin est  ): 4.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-007 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-006 
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7693 E-12 cm3/molecule-sec
      Half-Life =     0.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.180 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.23E-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 = 2.885 (BCF = 766.8)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.372  hours
    Half-Life from Model Lake :      127.6  hours   (5.315 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.24  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    61.34  percent
    Total to Air:               37.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            12.3         1000       
   Water     7.68            360          1000       
   Soil      39.2            720          1000       
   Sediment  52.1            3.24e+003    0          
     Persistence Time: 714 hr

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