ChemSpider 2D Image | 1-Heptacosanol | C27H56O


  • Molecular FormulaC27H56O
  • Average mass396.733 Da
  • Monoisotopic mass396.433105 Da
  • ChemSpider ID67388

More details:

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

1-Heptacosanol [ACD/Index Name] [ACD/IUPAC Name]
1-Heptacosanol [German] [ACD/IUPAC Name]
1-Heptacosanol [French] [ACD/IUPAC Name]
2004-39-9 [RN]
Heptacosanol (VAN)
1-Heptacosanol (8CI)(9CI)
217-906-9 [EINECS]
EINECS 217-906-9

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

NSC 53829 [DBID]
NSC53829 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2948 (estimated with error: 41) NIST Spectra mainlib_351788, replib_16909
    • Retention Index (Lee):

      432.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 2004399; 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
    • Retention Index (Linear):

      3016 (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: 2004399; 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

Density: 0.8±0.1 g/cm3
Boiling Point: 420.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 137.4±6.0 °C
Index of Refraction: 1.458
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 13.10
ACD/LogD (pH 5.5): 11.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 20 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 471.7±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) =  12.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  4.485e-007
       log Kow used: 12.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9675e-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 :   6.75E-003  atm-m3/mole
   Group Method:   2.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.14  (KowWin est)
  Log Kaw used:  -0.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8258
   Biowin2 (Non-Linear Model)     :   0.5833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7807  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9782
   Biowin6 (MITI Non-Linear Model):   0.9631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2473
 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):  4.32E-007 Pa (3.24E-009 mm Hg)
  Log Koa (Koawin est  ): 12.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3901 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.18E+006
      Log Koc:  6.502 

 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: 12.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00675 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.205  hours
    Half-Life from Model Lake :      191.1  hours   (7.961 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       0.172           6.52         1000       
   Water     3.58            360          1000       
   Soil      31              720          1000       
   Sediment  65.2            3.24e+003    0          
     Persistence Time: 1.32e+003 hr


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