Home Page Flashcards Docosahexaenoic acid C22H32O2 structure - Flashcards

Docosahexaenoic acid C22H32O2 structure – Flashcards

Flashcard maker : Gabriela Compton

Contents

Experimental Melting Point:
Experimental Solubility:
Bio Activity:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂₂H₃₂O₂
Average mass	328.488 Da
Density	0.9±0.1 g/cm³
Boiling Point	446.7±24.0 °C at 760 mmHg
Flash Point	343.4±18.0 °C
Molar Refractivity	105.9±0.3 cm³
Polarizability	42.0±0.5 10^-24cm³
Surface Tension	36.0±3.0 dyne/cm
Molar Volume	348.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -44 °C Indofine
  [10-2206]
  ,
  [10-2206]
  
  -44 °C Indofine
  [10-2206]
  ,
  [10-2206]
  ,
  [10-2206]
- Experimental Solubility:
  
  Soluble to 100 mM in DMSO Tocris Bioscience 3687
  
  Soluble to 100 mM in DMSO and to 100 mM in ethanol Tocris Bioscience 3687

Miscellaneous

Bio Activity:

Endogenous omega-3 fatty acid. Acts as a selective retinoid X receptor (RXR) agonist that displays no activity at RAR, thyroid hormone receptor or the vitamin D receptor (VDR). Activates all three RXR isoforms. Also shown to inhibit A?1-42 fibrillation and toxicity in vitro. Tocris Bioscience 3687

Endogenous omega-3 fatty acid. Acts as a selective retinoid X receptor (RXR) agonist that displays no activity at RAR, thyroid hormone receptor or the vitamin D receptor (VDR). Activates all three RXR
isoforms. Also shown to inhibit A?1-42 fibrillation and toxicity in vitro. Tocris Bioscience 3687

Nuclear Receptors Tocris Bioscience 3687

Retinoid X Receptor Tocris Bioscience 3687

RXR agonist Tocris Bioscience 3687

Gas Chromatography

Retention Index (Kovats):

2612 (estimated with error: 51) NIST Spectra mainlib_333235

Retention Index (Normal Alkane):

2501.9 (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: 5 K/min; Start T: 130 C; End T: 250 C; CAS no: 6217545; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Jalali-Heravi, M.; Vosough, M., Characterization and determination of fatty acids in fish oil using gas chromatography-mass spectrometry coupled with chemometric resolution techniques, J. Chromatogr. A, 1024, 2004, 165-176.) NIST Spectra nist ri

Retention Index (Linear):

2520.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 6217545; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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:	446.7±24.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	77.3±6.0 kJ/mol
Flash Point:	343.4±18.0 °C
Index of Refraction:	1.521
Molar Refractivity:	105.9±0.3 cm³
#H bond acceptors:	2
#H bond donors:	1
#Freely Rotating Bonds:	14
#Rule of 5 Violations:	1

ACD/LogP:	6.78
ACD/LogD (pH 5.5):	5.20
ACD/BCF (pH 5.5):	3070.59
ACD/KOC (pH 5.5):	5789.98
ACD/LogD (pH 7.4):	3.39
ACD/BCF (pH 7.4):	48.25
ACD/KOC (pH 7.4):	90.98
Polar Surface Area:	37 Å²
Polarizability:	42.0±0.5 10^-24cm³
Surface Tension:	36.0±3.0 dyne/cm
Molar Volume:	348.0±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) = 8.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 449.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 164.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method)
 Subcooled liquid VP: 4.94E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0009028
 log Kow used: 8.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0089926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.33E-005 atm-m3/mole
 Group Method: 9.74E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.762E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.62 (KowWin est)
 Log Kaw used: -2.523 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.143
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7723
 Biowin2 (Non-Linear Model) : 0.6965
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1362 (weeks )
 Biowin4 (Primary Survey Model) : 4.0284 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3860
 Biowin6 (MITI Non-Linear Model): 0.1165
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0488
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 6.59E-005 Pa (4.94E-007 mm Hg)
 Log Koa (Koawin est ): 11.143
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0455 
 Octanol/air (Koa) model: 0.0341 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.622 
 Mackay model : 0.785 
 Octanol/air (Koa) model: 0.732 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 346.7017 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 392.3017 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 22.212 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 19.631 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 13.752 Min (at 7E11 mol/cm3) [Trans-isomer]
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.351E+005
 Log Koc: 5.131 

 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 = 1.000 (BCF = 10)
 log Kow used: 8.62 (estimated)

 Volatilization from Water:
 Henry LC: 9.74E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.09E+004 hours (454 days)
 Half-Life from Model Lake : 1.19E+005 hours (4959 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00914 0.239 1000 
 Water 3.75 360 1000 
 Soil 28.2 720 1000 
 Sediment 68.1 3.24e+003 0 
 Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site

Docosahexaenoic acid C22H32O2 structure – Flashcards

Experimental Melting Point:

Experimental Solubility:

Bio Activity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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