Home Page Flashcards Docosanol C22H46O structure - Flashcards

Docosanol C22H46O structure – Flashcards

Flashcard maker : Kate Moore

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Solubility:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Target Organs:
Therapeutical Effect:
Drug Status:
Compound Source:
Bio Activity:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₂₂H₄₆O
Average mass	326.600 Da
Density	0.8±0.1 g/cm³
Boiling Point	375.9±5.0 °C at 760 mmHg
Flash Point	142.5±5.2 °C
Molar Refractivity	105.5±0.3 cm³
Polarizability	41.8±0.5 10^-24cm³
Surface Tension	31.8±3.0 dyne/cm
Molar Volume	389.2±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

72 °C TCI D0964

69-71 °C Oxford University Chemical Safety Data (No longer updated) More details

68-71 °C Merck Millipore 3768, 822047

70 °C Jean-Claude Bradley Open Melting Point Dataset 15761

72.5 °C Jean-Claude Bradley Open Melting Point Dataset 18954

72.5 °C FooDB FDB007105

Experimental Boiling Point:

180 °C Oxford University Chemical Safety Data (No longer updated) More details
Experimental Solubility:

63.6 mg/mL in H2O (at 30?C) MedChem Express HY-B0222

CHCL3: 44mg/mL MedChem Express http://www.medchemexpress.com/Chlorothiazide.html, HY-B0222

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  72 °C TCI
  
  72 °C TCI D0964

Miscellaneous

Appearance:

white powder Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

SCU-MUS LD50 > 800 mg kg-1, IPR-MUS LD50 > 800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
Safety:

IRRITANT Matrix Scientific 098867

Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
Target Organs:

Antibiotic TargetMol T0884
Therapeutical Effect:

antiviral Microsource
[01505729]
Drug Status:

USAN Microsource
[01505729]
Compound Source:

Pygeum africanum Microsource
[01505729]

Bio Activity:

1-Docosanol is a saturated fatty alcohol used traditionally as an emollient, emulsifier, and thickener in cosmetics, and nutritional supplement; inhibitor of lipid-enveloped viruses including herpes s
implex. MedChem Express http://www.medchemexpress.com/Chlorothiazide.html

Anti-infection MedChem Express HY-B0222

Anti-infection; MedChem Express HY-B0222

GP350, GP340 TargetMol T0884

HSV MedChem Express HY-B0222

Microbiology & Virology TargetMol T0884

Gas Chromatography

Retention Index (Kovats):

2451 (estimated with error: 41) NIST Spectra mainlib_233032, replib_23378, replib_23377, replib_351789

2470.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 661198; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Kovats RI; Authors: Kittiratanapiboon, K.; Jeyashoke, N.; Krisnangkura, K., The relationship of Kovats retention indices and equivalent chain lengths of fatty acid methyl esters on a methyl silicone capillary column, J. Chromatogr. Sci., 36, 1998, 361-364.) NIST Spectra nist ri

2475 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 661198; Active phase: CP Sil 5 CB; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri

2476 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 240 C; CAS no: 661198; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hanai, T.; Hong, C., Structure-retention correlation in CGC, J. Hi. Res. Chromatogr., 12, 1989, 327-332.) NIST Spectra nist ri

Retention Index (Lee):

367.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 661198; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri

397.16 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 661198; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

401.29 (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: 40 C; End T: 310 C; Start time: 1 min; CAS no: 661198; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

400.57 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 661198; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2473 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.28 mm; Column length: 40 m; Column type: Capillary; Description: 75C =>3C/min =>190C(25min) =>3C/min =>210C; CAS no: 661198; Active phase: SF-96; Data type: Normal alkane RI; Authors: Kawasaki, W.; Matsui, K.; Akakabe, Y.; Itai, N.; Kajiwara, T., Long-chain aldehyde-forming activity in tobacco leaves, Phytochemistry, 49(6), 1998, 1565-1568.) NIST Spectra nist ri

2443 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 661198; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

2494 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 661198; Active phase: Elite-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 22, 2007, 363-370.) NIST Spectra nist ri

2498.1 (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: 5 K/min; Start T: 80 C; End T: 280 C; CAS no: 661198; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Li, J.; Xu, H.; Shi, J.; Li, C.; Bao, C., Studies of the major degradation products of a higher alkyl polyacrylate using pyrolysis gas chromatography-mass spectrometry, Anal. Chim. Acta., 402, 1999, 311-318.) NIST Spectra nist ri

2511.5 (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: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 661198; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Potter, T.L., Essential oil composition of cilantro, J. Agric. Food Chem., 44, 1996, 1824-1826.) NIST Spectra nist ri

2497 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; Start time: 2 min; CAS no: 661198; Active phase: SE-54; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bestmann, H.-J.; Classen, B.; Kobold, U.; Vostrowsky, O.; Klingauf, F.; Stein, U., Steam volatile constituents from leaves of Rhus typhina, Phytochemistry, 27(1), 1988, 85-90.) NIST Spectra nist ri

Retention Index (Linear):

2501.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 661198; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

2456 (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: 50 C; End T: 280 C; Start time: 5 min; CAS no: 661198; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lazari, D.M.; Skaltsa, H.D.; Constantinidis, T., Volatile constituents of Centaurea pelia DC., C. thessala Hausskn. subsp. drakiensis (Freyn & Sint.) Georg. and C. zuccariniana DC. from Greece, Flavour Fragr. J., 15, 2000, 7-11.) NIST Spectra nist ri

2501 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 661198; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

2979 (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: 50 C; End T: 230 C; End time: 60 min; CAS no: 661198; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Off-flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 1323-1327.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	375.9±5.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	72.1±6.0 kJ/mol
Flash Point:	142.5±5.2 °C
Index of Refraction:	1.455
Molar Refractivity:	105.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	20
#Rule of 5 Violations:	1

ACD/LogP:	10.44
ACD/LogD (pH 5.5):	9.71
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	4574585.50
ACD/LogD (pH 7.4):	9.71
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	4574585.50
Polar Surface Area:	20 Å²
Polarizability:	41.8±0.5 10^-24cm³
Surface Tension:	31.8±3.0 dyne/cm
Molar Volume:	389.2±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) = 9.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 401.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.13E-008 (Modified Grain method)
 MP (exp database): 72.5 deg C
 Subcooled liquid VP: 1.72E-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): 0.0001496
 log Kow used: 9.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.832e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.64E-003 atm-m3/mole
 Group Method: 4.88E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.761E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 9.68 (KowWin est)
 Log Kaw used: -1.174 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.854
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8592
 Biowin2 (Non-Linear Model) : 0.7912
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9357 (weeks )
 Biowin4 (Primary Survey Model) : 3.7750 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9398
 Biowin6 (MITI Non-Linear Model): 0.9585
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1173
 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): 2.29E-005 Pa (1.72E-007 mm Hg)
 Log Koa (Koawin est ): 10.854
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.131 
 Octanol/air (Koa) model: 0.0175 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.825 
 Mackay model : 0.913 
 Octanol/air (Koa) model: 0.584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.3249 E-12 cm3/molecule-sec
 Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.971 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.49E+005
 Log Koc: 5.173 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 9.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.00164 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.489 hours
 Half-Life from Model Lake : 178.7 hours (7.446 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.221 7.94 1000 
 Water 3.61 360 1000 
 Soil 30.3 720 1000 
 Sediment 65.8 3.24e+003 0 
 Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

Docosanol C22H46O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

Target Organs:

Therapeutical Effect:

Drug Status:

Compound Source:

Bio Activity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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