ChemSpider 2D Image | (E,E)-Nona-2,4-diene | C9H16

(E,E)-Nona-2,4-diene

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID4517713

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4-Nonadien [German] [ACD/IUPAC Name]
(2E,4E)-2,4-Nonadiene [ACD/IUPAC Name]
(2E,4E)-2,4-Nonadiène [French] [ACD/IUPAC Name]
(2E,4E)-Nona-2,4-diene [ACD/IUPAC Name]
(E,E)-Nona-2,4-diene [ACD/IUPAC Name]
2,4-Nonadiene, (2E,4E)- [ACD/Index Name]
2,4-Nonadiene, (E,E)-
2232429 [Beilstein]
56700-78-8 [RN]
5U2U2 &&(2E,4E)- Form [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3057C0I0KT [DBID]
UNII:3057C0I0KT [DBID]
UNII-3057C0I0KT [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      932 (estimated with error: 39) NIST Spectra mainlib_37406
      940.5 (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: 56700788; 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):

      1014 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 56700788; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Tigrine-Kordjani, N.; Chemat, S.; Meklati, B.Y.; Chemat, F., Rapid Extraction of Volatile Compounds Using a New Simultaneous Microwave Distillation: Solvent Extraction Device, Chromatographia, 65, 2007, 217-222.) 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: 155.1±7.0 °C at 760 mmHg
Vapour Pressure: 4.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.6±0.8 kJ/mol
Flash Point: 34.5±13.0 °C
Index of Refraction: 1.446
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 795.09
ACD/KOC (pH 5.5): 4146.86
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 795.09
ACD/KOC (pH 7.4): 4146.86
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 164.3±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.622
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-001  atm-m3/mole
   Group Method:   2.28E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  1.263  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9053
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5213  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2066  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5164
   Biowin6 (MITI Non-Linear Model):   0.5941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1746
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4687
     BioHC Half-Life (days)     :   2.9421

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  475 Pa (3.56 mm Hg)
  Log Koa (Koawin est  ): 3.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.32E-009 
       Octanol/air (Koa) model:  2.86E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.28E-007 
       Mackay model           :  5.06E-007 
       Octanol/air (Koa) model:  2.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0140 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.67E-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 = 2.635 (BCF = 431.6)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.14  hours
    Half-Life from Model Lake :      105.9  hours   (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    27.88  percent
    Total to Air:               71.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.51            0.577        1000       
   Water     43.2            208          1000       
   Soil      49.1            416          1000       
   Sediment  7.15            1.87e+003    0          
     Persistence Time: 112 hr

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