ChemSpider 2D Image | 4,8-Dimethyl-1,3,7-nonatriene | C11H18

4,8-Dimethyl-1,3,7-nonatriene

  • Molecular FormulaC11H18
  • Average mass150.261 Da
  • Monoisotopic mass150.140854 Da
  • ChemSpider ID93494

More details:

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

1,3,7-Nonatriene, 4,8-dimethyl- [ACD/Index Name]
257-509-8 [EINECS]
4,8-Dimethyl-1,3,7-nonatrien [German] [ACD/IUPAC Name]
4,8-Dimethyl-1,3,7-nonatriene [ACD/IUPAC Name]
4,8-Diméthyl-1,3,7-nonatriène [French] [ACD/IUPAC Name]
4,8-dimethylnona-1,3,7-triene
51911-82-1 [RN]
(3E)-4,8-dimethylnona-1,3,7-triene
19945-61-0 [RN]
MFCD13180489
More...
  • Gas Chromatography

    • Retention Index (Kovats):

      1114.1 (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: 8 K/min; Start T: 40 C; End T: 230 C; End time: 4 min; CAS no: 51911821; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Ament K.; Kant M.R.; Sabelis M.W.; Haring M.A.; Schuurink R.C., Differential timing of spider mite-induced direct and indirect defenses in tomato plants, Plant Physiol., 135, 2004, 483-495.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 250 C; Start time: 5 min; CAS no: 51911821; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Siani, A.C.; Ramos, M.F.S.; Menezes-de-Lima, O., Jr.; Ribeiro-dos-Santos, R.; Fernadez-Ferreira, E.; Soares, R.O.A.; Rosas, E.C.; Susunaga, G.S.; Guimaraes, A.C.; Zoghbi, M.G.B.; Henriques, M.G.M.O., Evaluation of anti-inflammatory-related activity of essential oils from the leaves and resin of species of Protium, J. Ethnopharmacol., 66, 1999, 57-69.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1103 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 51911821; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1115 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 180 0C ^ 20 0C/min -> 220 0C (1 min); CAS no: 51911821; Active phase: CB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kannaste, A.; Vongvanich, N.; Borg-Karlson, A.-K., Infestation by a Nalepella species induces emissions of alpha- and beta-farnesenes, (-)-linalool and aromatic compounds in Norway spruce clones of different susceptibility to the large pine weevil, Anthropod-Plant Interactions, 2, 2008, 31-41.) NIST Spectra nist ri
      1104 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 60 min; CAS no: 51911821; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Fernandez, X.; Pintaric, C.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Morello, A.; Pellerin, P., Chemical composition of absolute and supercritical carbon dioxide extract of Aframomum melegueta, Flavour Fragr. J., 21, 2006, 162-165.) NIST Spectra nist ri
      1116 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 40 min; CAS no: 51911821; Active phase: SPB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gauvin-Bialecki, A.; Marodon, C., Essential oil of Ayapana triplinervis from Reunion island: a good natural source of thymohydroquinone dimethyl ether, Biochem. Systematics Ecol., 36, 2009, 853-858.) NIST Spectra nist ri
      1304 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.35 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 230 C; End time: 40 min; CAS no: 51911821; Active phase: Supelcowax; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gauvin-Bialecki, A.; Marodon, C., Essential oil of Ayapana triplinervis from Reunion island: a good natural source of thymohydroquinone dimethyl ether, Biochem. Systematics Ecol., 36, 2009, 853-858.) NIST Spectra nist ri
      1301 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) =>4C/min =>75C =>8C/min => 260C(5min); CAS no: 51911821; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Monoterpene and sesquiterpene hydrocarbons of virgin olive oil by headspace solid-phase microextraction coupled to gas chromatography/mass spectrometry, J. Chromatogr. A, 1125, 2006, 117-123.) NIST Spectra nist ri

    • Retention Index (Linear):

      1312 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; End time: 5 min; Start time: 5 min; CAS no: 51911821; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Rega, B.; Fournier, N.; Guichard, E., Solid phase microextraction (SPME) of orange juice flavor: odor representativeness by direct gas chromatography olfactometry (D-GC-O), J. Agric. Food Chem., 51, 2003, 7092-7099.) 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: 195.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.4±0.8 kJ/mol
Flash Point: 60.4±13.8 °C
Index of Refraction: 1.459
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1363.93
ACD/KOC (pH 5.5): 6102.14
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1363.93
ACD/KOC (pH 7.4): 6102.14
Polar Surface Area: 0 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 192.0±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.6679
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-001  atm-m3/mole
   Group Method:   1.58E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.020E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  1.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.7058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3961
   Biowin6 (MITI Non-Linear Model):   0.3203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2817
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2987
     BioHC Half-Life (days)     :   1.9895

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  125 Pa (0.935 mm Hg)
  Log Koa (Koawin est  ): 3.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-008 
       Octanol/air (Koa) model:  1.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.69E-007 
       Mackay model           :  1.93E-006 
       Octanol/air (Koa) model:  1.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6056 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    75.000000 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     22.003 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2340
      Log Koc:  3.369 

 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 = 3.373 (BCF = 2360)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.255  hours
    Half-Life from Model Lake :      116.5  hours   (4.853 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.84  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    55.44  percent
    Total to Air:               43.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0495          0.276        1000       
   Water     13.5            360          1000       
   Soil      58.3            720          1000       
   Sediment  28.2            3.24e+003    0          
     Persistence Time: 441 hr

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