ChemSpider 2D Image | 1,4-OCTADIENE | C8H14

1,4-OCTADIENE

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID4516530
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-1,4-Octadien [German] [ACD/IUPAC Name]
(4E)-1,4-Octadiene [ACD/IUPAC Name]
(4E)-1,4-Octadiène [French] [ACD/IUPAC Name]
(E)-1,4-Octadiene
1,4-OCTADIENE [ACD/Index Name] [ACD/IUPAC Name]
1,4-Octadiene (cis+trans)
1,4-Octadiene, (4E)- [ACD/Index Name]
5675-25-2 [RN]
Octa-1,4-diene
"(4E)-OCTA-1,4-DIENE"|"(4E)-OCTA-1,4-DIENE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography
    • Retention Index (Kovats):

      815 (estimated with error: 39) NIST Spectra mainlib_231549, replib_113431
      769 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 30 C; CAS no: 53793310; Active phase: Squalane; Data type: Kovats RI; Authors: Doring, C.-E.; Estel, D.; Geyer, R.; Wendt, W.-H., Kapillargaschromatographische Analyse geradkettiger C8-Diene, Z. Chem., 14(7), 1974, 292-293., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 195 m; Column type: Capillary; Start T: 70 C; CAS no: 53793310; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Sojak, L.; Kral'ovicova, E.; Ostrovsky, I.; Leclercq, P.A., Retention behaviour of conjegated and isolated n-alkadienes. Identification of n-nona- and n-decadiens by capillary gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 292, 1984, 241-261.) NIST Spectra nist ri
      771.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 200 m; Column type: Capillary; Start T: 70 C; CAS no: 53793310; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Ostrovsky, I.; Leclercq, P.A.; Rijks, J.A., Identification of n-hepta- and n-octadienes by high-resolution gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 191, 1980, 187-198.) NIST Spectra nist ri
      768.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 70 m; Column type: Capillary; Start T: 70 C; CAS no: 53793310; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Ostrovsky, I.; Leclercq, P.A.; Rijks, J.A., Identification of n-hepta- and n-octadienes by high-resolution gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 191, 1980, 187-198.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.7±0.1 g/cm3
Boiling Point: 120.3±10.0 °C at 760 mmHg
Vapour Pressure: 18.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 34.4±0.8 kJ/mol
Flash Point: 13.6±13.8 °C
Index of Refraction: 1.434
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.85
ACD/KOC (pH 5.5): 2209.11
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.85
ACD/KOC (pH 7.4): 2209.11
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 149.3±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.2
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-001  atm-m3/mole
   Group Method:   2.81E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  1.157  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8035
   Biowin2 (Non-Linear Model)     :   0.9640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2540  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5639
   Biowin6 (MITI Non-Linear Model):   0.6889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1491
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5589
     BioHC Half-Life (days)     :   3.6215

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 2.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  1.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  1.14E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.0989 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.6989 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.491 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.370 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.200001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.317 (BCF = 207.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.281 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.073  hours
    Half-Life from Model Lake :      99.73  hours   (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.19  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.13  percent
    Total to Air:               84.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            1.17         1000       
   Water     64.8            208          1000       
   Soil      29.1            416          1000       
   Sediment  4.48            1.87e+003    0          
     Persistence Time: 75.2 hr




                    

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