ChemSpider 2D Image | 1,8-NONADIENE | C9H16


  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID70969

More details:

Featured data source

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

1,8-Nonadien [German] [ACD/IUPAC Name]
1,8-NONADIENE [ACD/Index Name] [ACD/IUPAC Name]
1,8-Nonadiène [French] [ACD/IUPAC Name]
225-527-5 [EINECS]
4900-30-5 [RN]
MFCD00008669 [MDL number]

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

  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar H53502
      26-37-60 Alfa Aesar H53502
      3 Alfa Aesar H53502
      H226-H315-H319-H335 Alfa Aesar H53502
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H53502
      Warning Alfa Aesar H53502
  • Gas Chromatography
    • Retention Index (Kovats):

      896 (estimated with error: 39) NIST Spectra mainlib_227629, replib_107523
      862.7 (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: 4900305; 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
    • Retention Index (Normal Alkane):

      892 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 4900305; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) NIST Spectra nist ri
    • Retention Index (Linear):

      876 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 4900305; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 142.6±10.0 °C at 760 mmHg
Vapour Pressure: 6.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.4±0.8 kJ/mol
Flash Point: 26.1±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 568.09
ACD/KOC (pH 5.5): 3259.99
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 568.09
ACD/KOC (pH 7.4): 3259.99
Polar Surface Area: 0 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 23.5±3.0 dyne/cm
Molar Volume: 167.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  142.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.127
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-001  atm-m3/mole
   Group Method:   4.77E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.828E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  1.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6268
   Biowin6 (MITI Non-Linear Model):   0.7787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5249
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7819
     BioHC Half-Life (days)     :   6.0525

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  877 Pa (6.58 mm Hg)
  Log Koa (Koawin est  ): 3.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E-009 
       Octanol/air (Koa) model:  4.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.24E-007 
       Mackay model           :  2.74E-007 
       Octanol/air (Koa) model:  3.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1368 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.170 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 1.99E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.756 (BCF = 570.4)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.477 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.139  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.24  percent
    Total to Air:               66.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.52            3.15         1000       
   Water     45.9            360          1000       
   Soil      34.5            720          1000       
   Sediment  17.2            3.24e+003    0          
     Persistence Time: 133 hr


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