ChemSpider 2D Image | HENEICOSANOL | C21H44O

HENEICOSANOL

  • Molecular FormulaC21H44O
  • Average mass312.573 Da
  • Monoisotopic mass312.339203 Da
  • ChemSpider ID76686

More details:

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

15594-90-8 [RN]
1-Heneicosanol [ACD/Index Name]
1-Henicosanol [ACD/IUPAC Name]
1-Henicosanol [German] [ACD/IUPAC Name]
1-Hénicosanol [French] [ACD/IUPAC Name]
239-673-2 [EINECS]
HENEICOSANOL
Henicosan-1-ol
MFCD00062834
[15594-90-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H2518_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of <ital>Si egesbeckia orientalis</ital> and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. ChEBI CHEBI:78410
      A long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Si; eges beckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78410
      A long-chain primary fatty alcohol that is henicosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from the aerial parts of Siegesbe ckia orientalis and from an Italian bread wheat variety, Pegaso, and its 11 near-isogenic lines. ChEBI CHEBI:78410
  • Gas Chromatography

    • Retention Index (Kovats):

      2351 (estimated with error: 41) NIST Spectra mainlib_351742, replib_233005, replib_161685

    • Retention Index (Normal Alkane):

      2365 (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: 2 K/min; Start T: 60 C; End T: 200 C; End time: 80 min; CAS no: 15594908; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Misra, R.; Sahoo, S.; Sree, A.; Rao, Y.R., Extraction of kewda (Pandanus fascicularis Lam.) flowers with hexane: composition of concrete, absolute and wax, Flavour Fragr. J., 20, 2005, 442-444.) NIST Spectra nist ri

    • Retention Index (Linear):

      2401.7 (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: 15594908; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 366.1±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 70.9±6.0 kJ/mol
Flash Point: 142.3±5.2 °C
Index of Refraction: 1.454
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.91
ACD/LogD (pH 5.5): 9.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2763152.25
ACD/LogD (pH 7.4): 9.31
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2763152.25
Polar Surface Area: 20 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 372.7±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) =  9.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-008  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.0004757
       log Kow used: 9.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-003  atm-m3/mole
   Group Method:   3.46E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.314E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.19  (KowWin est)
  Log Kaw used:  -1.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8659
   Biowin2 (Non-Linear Model)     :   0.8222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9667  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7953  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9321
   Biowin6 (MITI Non-Linear Model):   0.9575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0913
 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):  5.01E-005 Pa (3.76E-007 mm Hg)
  Log Koa (Koawin est  ): 10.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.00757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9118 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.152 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.08E+004
      Log Koc:  4.907 

 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: 9.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.00123 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.646  hours
    Half-Life from Model Lake :      177.1  hours   (7.38 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       0.221           8.3          1000       
   Water     3.6             360          1000       
   Soil      30.7            720          1000       
   Sediment  65.5            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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