ChemSpider 2D Image | (2E,6E)-2,6-Nonadienal | C9H14O

(2E,6E)-2,6-Nonadienal

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID552422
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,6E)-2,6-Nonadienal [ACD/IUPAC Name]
(2E,6E)-2,6-Nonadienal [German] [ACD/IUPAC Name]
(2E,6E)-2,6-Nonadiénal [French] [ACD/IUPAC Name]
(2E,6E)-Nona-2,6-dienal
(E,E)-2,6-Nonadienal
(E,E)-nona-2,6-dienal
17587-33-6 [RN]
2,6-Nonadienal [ACD/IUPAC Name] [ACD/Index Name]
2,6-Nonadienal, (2E,6E)- [ACD/Index Name]
2,6-Nonadienal, (E,E)-
More...

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

AI3-36011 [DBID]
AI3-36037 [DBID]
BRN 1720980 [DBID]
CCRIS 4502 [DBID]
FEMA No. 3377 [DBID]
FEMA No. 3766 [DBID]
LMFA06000046 [DBID]
W376604_ALDRICH [DBID]
ZINC01531150 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1120 (estimated with error: 45) NIST Spectra mainlib_249491, replib_281281, replib_3536
    • Retention Index (Normal Alkane):

      1146 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 4 0C/min -> 220 0C ^ 20 0C/min -> 280 0C; CAS no: 17587336; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xie, J.; Sun, B.; Zheng, F.; Wang, S., Volatile flavor constituents in roasted pork of mini-pig, Food Chem., 109, 2008, 506-514.) NIST Spectra nist ri
      1152 (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: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 17587336; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zellner, B.d'A.; Bicchi, C.; Dugo, P.; Rubiolo, P.; Dugo, G.; Mondello, L., Linear retention indices in gas chromatographic analysis: a review, Flavour & Fragrance J., 23, 2008, 297-314.) NIST Spectra nist ri
      1162 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (6min) => 2.5C/min => 150C => 90C/min => 250C; CAS no: 17587336; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Margaria, C.A.; Shaw, P.E.; Goodner, K.L., Aroma active components in aqueous kiwi fruit essence and kiwi fruit puree by GC-MS and multidimensional GC/GC-O, J. Agric. Food Chem., 50, 2002, 5386-5390.) NIST Spectra nist ri
    • Retention Index (Linear):

      1153.1 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 17587336; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 595, 2007, 328-339.) NIST Spectra nist ri
      1715 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 0 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 17587336; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gocmen, D.; Gurbuz, O.; Rouseff, R.L.; Smoot, J.M.; Dagdelen, A.F., Gas chromatographic-olfactometric characterization of aroma active compounds in sun-dried and vacuum-dried tarhana, Eur. Food Res. Technol., 218, 2004, 573-578.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 82.8±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.19
ACD/KOC (pH 5.5): 622.33
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.19
ACD/KOC (pH 7.4): 622.33
Polar Surface Area: 17 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 161.6±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.233  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  318.8
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1274.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-004  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -2.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0748
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2144  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8858
   Biowin6 (MITI Non-Linear Model):   0.9371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  28.7 Pa (0.215 mm Hg)
  Log Koa (Koawin est  ): 4.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  2.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-006 
       Mackay model           :  8.37E-006 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8529 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 106.0369 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.339 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.210 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.181999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.101 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.8
      Log Koc:  2.036 

 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 = 1.488 (BCF = 30.77)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      21.56  hours
    Half-Life from Model Lake :      333.8  hours   (13.91 days)

 Removal In Wastewater Treatment:
    Total removal:               6.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.38  percent
    Total to Air:                1.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.144           1.18         1000       
   Water     24.6            360          1000       
   Soil      75              720          1000       
   Sediment  0.307           3.24e+003    0          
     Persistence Time: 434 hr




                    

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