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(Z,Z)-3,6-Nonadienal C9H14O structure – Flashcards

Flashcard maker : Thomas Owen

Contents

Experimental Boiling Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₉H₁₄O
Average mass	138.207 Da
Density	0.9±0.1 g/cm³
Boiling Point	201.8±9.0 °C at 760 mmHg
Flash Point	70.5±7.8 °C
Molar Refractivity	44.0±0.3 cm³
Polarizability	17.5±0.5 10^-24cm³
Surface Tension	28.5±3.0 dyne/cm
Molar Volume	161.6±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  14 °C / 86 mmHg (75.0167 °C / 760 mmHg)
  FooDB FDB003165

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

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

Click to predict properties on the Chemicalize site

(Z,Z)-3,6-Nonadienal C9H14O structure – Flashcards

Experimental Boiling Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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