Home Page Flashcards 6-Amyl-2-pyrone C10H14O2 structure - Flashcards

6-Amyl-2-pyrone C10H14O2 structure – Flashcards

Flashcard maker : Kayden Hussain

Contents

Lambda Max:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₄O₂
Average mass	166.217 Da
Density	1.0±0.1 g/cm³
Boiling Point	287.6±9.0 °C at 760 mmHg
Flash Point	116.1±16.1 °C
Molar Refractivity	47.2±0.3 cm³
Polarizability	18.7±0.5 10^-24cm³
Surface Tension	33.3±3.0 dyne/cm
Molar Volume	165.7±3.0 cm³

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

Spectroscopy
- Lambda Max:
  
  301 FooDB FDB003090
Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  93 °C / 3 mmHg (282.0406 °C / 760 mmHg)
  SynQuest 62204, 2H25-1-X0
  
  0.35 °C / 92 mmHg (56.962 °C / 760 mmHg)
  FooDB FDB003090
- Experimental Flash Point:
  
  146 °C SynQuest 62204, 2H25-1-X0
  
  146 °C LabNetwork LN01290297
- Experimental Gravity:
  
  1.01 g/mL SynQuest 2H25-1-X0
- Experimental Refraction Index:
  
  1.5 SynQuest 62204, 2H25-1-X0
  
  25 FooDB FDB003090
Miscellaneous
- Safety:
  
  Irritant/Air Sensitive/Store under Argon SynQuest 2H25-1-X0, 62204
  
  R36/37/38 SynQuest 2H25-1-X0
  
  S24/25,S26,S36/37/39,S45 SynQuest 2H25-1-X0

Gas Chromatography

Retention Index (Kovats):

1396 (estimated with error: 47) NIST Spectra mainlib_262216, replib_284981

Retention Index (Normal Alkane):

1434 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 27593233; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1415 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.315 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 27593233; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Engel, K.-H.; Flath, R.A.; Buttery, R.G.; Mon, T.R.; Ramming, D.W.; Teranishi, R., Investigation of volatile constituents in nectarines. 1. Analytical and sensory characterization of aroma components in some nectarine cultivars, J. Agric. Food Chem., 36(3), 1988, 549-553.) NIST Spectra nist ri

2143 (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: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 27593233; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 92, 2005, 221-226.) NIST Spectra nist ri

2166 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 27593233; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

2176 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.322 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 230 C; CAS no: 27593233; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Engel, K.-H.; Flath, R.A.; Buttery, R.G.; Mon, T.R.; Ramming, D.W.; Teranishi, R., Investigation of volatile constituents in nectarines. 1. Analytical and sensory characterization of aroma components in some nectarine cultivars, J. Agric. Food Chem., 36(3), 1988, 549-553.) NIST Spectra nist ri

2163 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 2 min; CAS no: 27593233; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri

2164 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 2 min; CAS no: 27593233; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri

Retention Index (Linear):

1406 (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: 20 min; Start time: 5 min; CAS no: 27593233; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M., Comparison of static headspace, headspace solid phase microextraction, headspace sorptive extraction, and direct thermal desorption techniques on chemical composition of French olive oils, J. Agric. Food Chem., 51, 2003, 7709-7716.) NIST Spectra nist ri

1450 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 50C => 4C/min => 230C (10min); CAS no: 27593233; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Derail, C.; Hofmann, T.; Schieberle, P., Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure, J. Agric. Food Chem., 47, 1999, 4742-4745.) NIST Spectra nist ri

2175 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 27593233; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Gunata; Ambid, C.; Baumes, R., Changes in physicochemical characteristics and volatile constituents of yellow- and white-fleshed nectarines during maturation and artificial ripening, J. Agric. Food Chem., 51, 2003, 3083-3091.) NIST Spectra nist ri

2176 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C (2min) => 40C/min => 60C => 4C/min => 230C (10min); CAS no: 27593233; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Derail, C.; Hofmann, T.; Schieberle, P., Differences in key odorants of handmade juice of yellow-flesh peaches (Prunus persica L.) induced by the workup procedure, J. Agric. Food Chem., 47, 1999, 4742-4745.) NIST Spectra nist ri

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

Density:	1.0±0.1 g/cm³
Boiling Point:	287.6±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	52.7±3.0 kJ/mol
Flash Point:	116.1±16.1 °C
Index of Refraction:	1.482
Molar Refractivity:	47.2±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.51
ACD/LogD (pH 5.5):	2.82
ACD/BCF (pH 5.5):	81.39
ACD/KOC (pH 5.5):	811.35
ACD/LogD (pH 7.4):	2.82
ACD/BCF (pH 7.4):	81.39
ACD/KOC (pH 7.4):	811.35
Polar Surface Area:	26 Å²
Polarizability:	18.7±0.5 10^-24cm³
Surface Tension:	33.3±3.0 dyne/cm
Molar Volume:	165.7±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) = 2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 290.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00325 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 742.4
 log Kow used: 2.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 131.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.50E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.574E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.27 (KowWin est)
 Log Kaw used: -1.212 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.482
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9510
 Biowin2 (Non-Linear Model) : 0.9986
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2704 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1059 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7780
 Biowin6 (MITI Non-Linear Model): 0.8804
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4940
 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): 0.433 Pa (0.00325 mm Hg)
 Log Koa (Koawin est ): 3.482
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.92E-006 
 Octanol/air (Koa) model: 7.45E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00025 
 Mackay model : 0.000554 
 Octanol/air (Koa) model: 5.96E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 71.7910 E-12 cm3/molecule-sec
 Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.788 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
 Half-Life = 0.218 Days (at 7E11 mol/cm3)
 Half-Life = 5.224 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 258.4
 Log Koc: 2.412 

 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 = 1.046 (BCF = 11.1)
 log Kow used: 2.27 (estimated)

 Volatilization from Water:
 Henry LC: 0.0015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.819 hours
 Half-Life from Model Lake : 127.9 hours (5.331 days)

 Removal In Wastewater Treatment:
 Total removal: 39.36 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 37.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.53 2.12 1000 
 Water 41.7 208 1000 
 Soil 56.6 416 1000 
 Sediment 0.181 1.87e+003 0 
 Persistence Time: 127 hr

Click to predict properties on the Chemicalize site

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6-Amyl-2-pyrone C10H14O2 structure – Flashcards

Lambda Max:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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