ChemSpider 2D Image | Cerotin | C26H54O

Cerotin

  • Molecular FormulaC26H54O
  • Average mass382.706 Da
  • Monoisotopic mass382.417480 Da
  • ChemSpider ID61478

More details:






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

1-Hexacosanol [ACD/Index Name] [ACD/IUPAC Name]
1-Hexacosanol [German] [ACD/Index Name] [ACD/IUPAC Name]
1-Hexacosanol [French] [ACD/Index Name] [ACD/IUPAC Name]
208-044-4 [EINECS]
506-52-5 [RN]
Cerotin
Hexacosan-1-ol
[506-52-5]
1-hexacosanol [Portuguese] [ACD/Index Name] [ACD/IUPAC Name]
More...

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

C08381 [DBID]
CHEBI:28415 [DBID]
H2139_SIGMA [DBID]
LMFA05000002 [DBID]
NSC 4058 [DBID]
NSC4058 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2848 (estimated with error: 41) NIST Spectra mainlib_163476, replib_16627, replib_233084
    • Retention Index (Linear):

      2852 (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: 506525; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 411.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±6.0 kJ/mol
Flash Point: 139.2±6.0 °C
Index of Refraction: 1.457
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 12.56
ACD/LogD (pH 5.5): 11.26
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 455.2±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) =  11.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    MP  (exp database):  80 deg C
    Subcooled liquid VP: 7.23E-009 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):  1.438e-006
       log Kow used: 11.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8595e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-003  atm-m3/mole
   Group Method:   1.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.564E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.65  (KowWin est)
  Log Kaw used:  -0.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.332
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8325
   Biowin2 (Non-Linear Model)     :   0.6308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8117  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9705
   Biowin6 (MITI Non-Linear Model):   0.9622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2213
 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):  9.64E-007 Pa (7.23E-009 mm Hg)
  Log Koa (Koawin est  ): 12.332
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  0.527 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9771 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.724E+006
      Log Koc:  6.237 

 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: 11.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.00509 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.221  hours
    Half-Life from Model Lake :      188.3  hours   (7.845 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       0.179           6.76         1000       
   Water     3.58            360          1000       
   Soil      31              720          1000       
   Sediment  65.3            3.24e+003    0          
     Persistence Time: 1.32e+003 hr




                    

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