ChemSpider 2D Image | Docosanol | C22H46O

Docosanol

  • Molecular FormulaC22H46O
  • Average mass326.600 Da
  • Monoisotopic mass326.354858 Da
  • ChemSpider ID12100

More details:






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

1-Docosanol [ACD/Index Name] [ACD/IUPAC Name]
1-Docosanol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Docosanol [French] [ACD/Index Name] [ACD/IUPAC Name]
211-546-6 [EINECS]
661-19-8 [RN]
9G1OE216XY
Abreva
behenic alcohol
behenyl alcohol
docosan-1-ol
More...

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

169102_ALDRICH [DBID]
234494_ALDRICH [DBID]
258768_ALDRICH [DBID]
43960_FLUKA [DBID]
44860_FLUKA [DBID]
44861_FLUKA [DBID]
74723_FLUKA [DBID]
Adol 68 [DBID]
AI3-01330 [DBID]
AI3-36485 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • 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      white powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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:

      D06BB11 Wikidata Q3033497
      IRRITANT Matrix Scientific 098867
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
    • Target Organs:

      Antibiotic TargetMol T0884
    • Chemical Class:

      A long-chain primary fatty alcohol that is docosane substituted by a hydroxy group at position 1. ChEBI CHEBI:31000
    • 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
      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 simplex. MedChem Express HY-B0222
      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




                    

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