ChemSpider 2D Image | 1,3-Nonadiene | C9H16

1,3-Nonadiene

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID4509596
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-1,3-Nonadien [German] [ACD/IUPAC Name]
(3E)-1,3-Nonadiene [ACD/IUPAC Name]
(3E)-1,3-Nonadiène [French] [ACD/IUPAC Name]
(3E)-nona-1,3-diene
1,3-Nonadiene [ACD/Index Name] [ACD/IUPAC Name]
1,3-Nonadiene, (3E)- [ACD/Index Name]
1,3-Nonadiene, (E)-
(E)-1,3-Nonadiene
(E)-n-C5H11CH=CHCH=CH2
1,3-NONADIENE (E)
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      914 (estimated with error: 39) NIST Spectra mainlib_37405
      909.7 (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: 56700777; 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):

      924.3 (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: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 56700777; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Estevez, M.; Morcuende, D.; Ventanas, S.; Cava, R., Analysis of volatiles in meat from Iberian pigs and lean pigs after refrigeration and cooking by using SPME-GC-MS, J. Agric. Food Chem., 51, 2003, 3429-3435.) NIST Spectra nist ri
      1045 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 240 C; CAS no: 56700777; Active phase: TC-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Teranishi, A.; Ishikawa, Y., Components of the essential oil from Petasites japonicus, Flavour Fragr. J., 18, 2003, 231-233.) NIST Spectra nist ri
      1046 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; CAS no: 56700777; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri
    • Retention Index (Linear):

      1047 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 5 min; CAS no: 56700777; Active phase: CP-WAX 57CB; Data type: Linear RI; Authors: Salter L.J.; Mottram D.S.; Whitfield, Volatile compounds produces in Maillard reactions involving glycine, ribose and phospholid, J. Sci. Food Agric., 46, 1988, 227-242.) 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: 152.2±7.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.3±0.8 kJ/mol
Flash Point: 33.0±13.0 °C
Index of Refraction: 1.438
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1182.86
ACD/KOC (pH 5.5): 5510.66
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1182.86
ACD/KOC (pH 7.4): 5510.66
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 165.8±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.817
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.017 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-001  atm-m3/mole
   Group Method:   3.30E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  1.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5716
   Biowin6 (MITI Non-Linear Model):   0.6941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1751
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6253
     BioHC Half-Life (days)     :   4.2198

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  691 Pa (5.18 mm Hg)
  Log Koa (Koawin est  ): 3.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-009 
       Octanol/air (Koa) model:  4.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-007 
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  3.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.2910 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.164 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.260000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.229 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.52E-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 = 2.696 (BCF = 496.2)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.33 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:              99.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    30.56  percent
    Total to Air:               68.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            1.61         1000       
   Water     45.1            360          1000       
   Soil      39.5            720          1000       
   Sediment  14.1            3.24e+003    0          
     Persistence Time: 136 hr




                    

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