ChemSpider 2D Image | 3,6-Nonadienal | C9H14O

3,6-Nonadienal

  • Molecular FormulaC9H14O
  • Average mass138.207 Da
  • Monoisotopic mass138.104462 Da
  • ChemSpider ID4509638

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z,6Z)-3,6-Nonadienal [ACD/IUPAC Name]
(3Z,6Z)-3,6-Nonadienal [German] [ACD/IUPAC Name]
(3Z,6Z)-3,6-Nonadiénal [French] [ACD/IUPAC Name]
(3Z,6Z)-nona-3,6-dienal
(Z,Z)-3,6-Nonadienal
21944-83-2 [RN]
3,6-Nonadienal [ACD/Index Name] [ACD/IUPAC Name]
3,6-Nonadienal, (3Z,6Z)- [ACD/Index Name]
(3Z,6Z)-nonadienal
(Z,Z)-3.6-Nonadienal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1120 (estimated with error: 45) NIST Spectra mainlib_293062

    • Retention Index (Normal Alkane):

      1083 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 21944832; Active phase: OV-101; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Cornell University Flavornet, 1997., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 21944832; Active phase: RTX-1; Data type: Normal alkane RI; Authors: ChromTech Pty Ltd, Retention Data: Rtx-1, Rtx-5, Rtx-50, Rtx-Stab Kovats RI, 2006.) NIST Spectra nist ri
      1100 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C -> (unknowm rate) 50 0C (2 min) ^ 6 0C/min -> 200 0C; CAS no: 21944832; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Milo, C.; Grosch, W., Changes in the odorants of boiled trout (Salmo fario) as affected by the storage of the raw material, J. Agric. Food Chem., 41(11), 1993, 2076-2081., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.52 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 5 C; End T: 230 C; CAS no: 21944832; Active phase: RTX-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Milo, C.; Grosch, W., Detection of odor defects in boiled cod and trout by gas chromatography-olfactometry of headspace samples, J. Agric. Food Chem., 43, 1995, 459-462., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.52 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 5 C; End T: 230 C; CAS no: 21944832; Active phase: SE-54; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Milo, C.; Grosch, W., Changes in the odorants of boiled salmon and cod as affected by the storage of the raw material, J. Agric. Food Chem., 44, 1996, 2366-2371., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 21944832; Active phase: DB-5; Data type: Normal alkane RI; Authors: Staples E.S., The Chemistry of Black Tea Aroma, EST Internal Report, April, Electronic Sensor Technology, Newbury PAck, CA 91320, 2002, 16.) NIST Spectra nist ri
      1097 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 21944832; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, G.-H.; Suriyaphan, O.; Cadwallader, K.R., Aroma components of cooked tail meat of American lobster (Homarus americanus), J. Agric. Food Chem., 49, 2001, 4324-4332.) NIST Spectra nist ri

    • Retention Index (Linear):

      1076 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; End time: 10 min; Start time: 2 min; CAS no: 21944832; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 55, 2007, 1427-1436.) NIST Spectra nist ri
      1098 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 21944832; Active phase: SE-54; Data type: Linear RI; Authors: Heiler, C.; Schieberle, P., Model studies on the precursors and formation of the metallic smelling (E,Z)-2,6-nonadienol during the manufacture and storage of buttermilk, Int. Dairy J., 7, 1997, 667-674.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 201.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 70.5±7.8 °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: 2.87
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.63
ACD/KOC (pH 5.5): 777.11
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.63
ACD/KOC (pH 7.4): 777.11
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 :   3.81E-004  atm-m3/mole
   Group Method:   Incomplete
 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:  -1.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.648
      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  ): 4.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-007 
       Octanol/air (Koa) model:  1.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.78E-006 
       Mackay model           :  8.37E-006 
       Octanol/air (Koa) model:  8.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2957 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 151.4957 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.847 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 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:  0.000381 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.006  hours
    Half-Life from Model Lake :      131.4  hours   (5.474 days)

 Removal In Wastewater Treatment:
    Total removal:              18.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.04  percent
    Total to Air:               14.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           0.677        1000       
   Water     22              360          1000       
   Soil      77.6            720          1000       
   Sediment  0.274           3.24e+003    0          
     Persistence Time: 351 hr

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