ChemSpider 2D Image | Cetene | C16H32

Cetene

  • Molecular FormulaC16H32
  • Average mass224.425 Da
  • Monoisotopic mass224.250397 Da
  • ChemSpider ID11889

More details:

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

1-Cetene
1-Hexadecen [German] [ACD/IUPAC Name]
1-Hexadecene [ACD/Index Name] [ACD/IUPAC Name]
1-Hexadécène [French] [ACD/IUPAC Name]
248-131-4 [EINECS]
272-493-2 [EINECS]
629-73-2 [RN]
Cetene
Cetylene
Hexadec-1-en [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

97T015M2UX [DBID]
UNII-97T015M2UX [DBID]
442268_SUPELCO [DBID]
52276_FLUKA [DBID]
AI3-06556 [DBID]
H2131_SIGMA [DBID]
HSDB 5730 [DBID]
NSC 60602 [DBID]
NSC60602 [DBID]
PubChem Substance ID 57654208 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1602 (estimated with error: 39) NIST Spectra mainlib_69727, replib_34722, replib_118882, replib_152352

    • Retention Index (Normal Alkane):

      1592 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 26952147; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748.) NIST Spectra nist ri
      1596 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 26952147; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748.) NIST Spectra nist ri
      1613 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 26952147; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748.) NIST Spectra nist ri
      1648.8 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; Start time: 2 min; CAS no: 26952147; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri

    • Retention Index (Linear):

      1630 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min =>70C =>4C/min=>150C =>10C/min =>250C; CAS no: 26952147; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 82, 2002, 1652-1660.) 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: 284.8±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.3±0.8 kJ/mol
Flash Point: 132.2±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.75
ACD/LogD (pH 5.5): 8.24
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 726710.63
ACD/LogD (pH 7.4): 8.24
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 726710.63
Polar Surface Area: 0 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 287.7±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00766  (Modified Grain method)
    MP  (exp database):  4.1 deg C
    BP  (exp database):  284.9 deg C
    VP  (exp database):  2.64E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001232
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E+000  atm-m3/mole
   Group Method:   1.69E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  2.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7491
   Biowin2 (Non-Linear Model)     :   0.8410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0015  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7930  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7058
   Biowin6 (MITI Non-Linear Model):   0.8500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5561
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2362
     BioHC Half-Life (days)     :  17.2258

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.352 Pa (0.00264 mm Hg)
  Log Koa (Koawin est  ): 5.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.52E-006 
       Octanol/air (Koa) model:  1.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000308 
       Mackay model           :  0.000681 
       Octanol/air (Koa) model:  9.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3085 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.786E+004
      Log Koc:  4.832 

 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 = 1.854 (BCF = 71.49)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.1 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.529  hours
    Half-Life from Model Lake :      142.3  hours   (5.929 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.99  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    76.68  percent
    Total to Air:               19.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.175           4.62         1000       
   Water     3.8             360          1000       
   Soil      27.7            720          1000       
   Sediment  68.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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