ChemSpider 2D Image | EICOSANOL | C20H42O

EICOSANOL

  • Molecular FormulaC20H42O
  • Average mass298.547 Da
  • Monoisotopic mass298.323578 Da
  • ChemSpider ID11898

More details:






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

1-Eicosanol [ACD/Index Name]
1-Icosanol [ACD/IUPAC Name]
1-Icosanol [German] [ACD/IUPAC Name]
1-Icosanol [French] [ACD/IUPAC Name]
629-96-9 [RN]
EICOSANOL
Icosan-1-ol
[629-96-9]
1-Icosanol (ACD/Name 4.0)
1-Prydroxyeicosane
More...

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

234494_ALDRICH [DBID]
44860_FLUKA [DBID]
44861_FLUKA [DBID]
AI3-36485 [DBID]
HSDB 5731 [DBID]
NSC 120887 [DBID]
NSC120887 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2252 (estimated with error: 41) NIST Spectra mainlib_232985, replib_23222, replib_113075
      2276.4 (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: 629969; 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
      2275 (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: 629969; 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
      2276 (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: 629969; 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
      2755 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 240 C; CAS no: 629969; Active phase: CP-Wax; Phase thickness: 0.22 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):

      371.04 (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: 629969; 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
      374.8 (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: 629969; 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
      374.56 (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: 629969; 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):

      2267 (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: 629969; 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
      2252 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 10 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 200 C; CAS no: 629969; Active phase: SE-30; Data type: Normal alkane RI; Authors: Yaacob, K.B.; Abdullah, C.M.; Joulain, D., Essential Oil of Ruta graveolens L., J. Essent. Oil Res., 1, 1989, 203-207.) NIST Spectra nist ri
      2278 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 100 C; End T: 280 C; Start time: 1 min; CAS no: 629969; Active phase: PE-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pandey-Rai S.; Mallavarapu G.R.; Naqvi A.A.; Yadav A.; Rai S.K.; Srivastava S.; Singh D.; Mishra R.; Kumar S., Volatile components of leaves and flowers of periwinkle Catharanthus roseus (L.) G. Don from New Delhi, Flavour Fragr. J., 21, 2006, 427-430.) NIST Spectra nist ri
      2282.2 (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: 629969; 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
      2280.5 (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: 629969; 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
      2296 (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: 629969; 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
      2717 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 629969; Active phase: TC-WAX FFS; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Maehara, T.; Kurose, K., Composition of the essential oil from the leaves of Eruca sativa, Flavour Fragr. J., 17, 2002, 187-190.) NIST Spectra nist ri
    • Retention Index (Linear):

      2273 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 629969; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) NIST Spectra nist ri
      2292 (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: 629969; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 309.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.7±6.0 kJ/mol
Flash Point: 141.6±5.2 °C
Index of Refraction: 1.453
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.38
ACD/LogD (pH 5.5): 8.80
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1454654.25
ACD/LogD (pH 7.4): 8.80
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1454654.25
Polar Surface Area: 20 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 356.2±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) =  8.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-007  (Modified Grain method)
    MP  (exp database):  66.1 deg C
    BP  (exp database):  372 deg C
    VP  (exp database):  4.52E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 1.15E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.00151
       log Kow used: 8.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00063219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-004  atm-m3/mole
   Group Method:   2.45E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.70  (KowWin est)
  Log Kaw used:  -1.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.120
      Log Koa (experimental database):  12.060

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8726
   Biowin2 (Non-Linear Model)     :   0.8495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9977  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9244
   Biowin6 (MITI Non-Linear Model):   0.9565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0654
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Exp database): 12.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4988 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.381E+004
      Log Koc:  4.642 

 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 = 0.983 (BCF = 9.614)
       log Kow used: 8.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000929 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.852  hours
    Half-Life from Model Lake :        176  hours   (7.333 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       0.273           8.7          1000       
   Water     3.69            360          1000       
   Soil      29              720          1000       
   Sediment  67              3.24e+003    0          
     Persistence Time: 1.27e+003 hr




                    

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