ChemSpider 2D Image | Lignoceric acid | C24H48O2

Lignoceric acid

  • Molecular FormulaC24H48O2
  • Average mass368.637 Da
  • Monoisotopic mass368.365417 Da
  • ChemSpider ID10724

More details:



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

557-59-5 [RN]
Acide tétracosanoïque [French] [ACD/IUPAC Name]
ácido lignocérico [Portuguese]
Lignoceric acid [Wiki]
n-tetracosanoic acid
Tetracosanoic acid [ACD/Index Name] [ACD/IUPAC Name]
Tetracosansäure [German] [ACD/IUPAC Name]
lignocerate
18080-73-4 [RN]
More...

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

87110_FLUKA [DBID]
C08320 [DBID]
CHEBI:28866 [DBID]
L6641_SIGMA [DBID]
LMFA01010024 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2763 (estimated with error: 51) NIST Spectra mainlib_231005, replib_379633
      2685 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 557595; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Guirudutt, K.N., Chemical composition of the volatiles of Decalepis hamiltonii (Wight & Arn), Flavour Fragr. J., 16, 2001, 27-29.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 405.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 182.2±13.3 °C
Index of Refraction: 1.460
Molar Refractivity: 114.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 22
#Rule of 5 Violations: 1
ACD/LogP: 11.40
ACD/LogD (pH 5.5): 9.47
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1470461.88
ACD/LogD (pH 7.4): 7.68
ACD/BCF (pH 7.4): 96368.34
ACD/KOC (pH 7.4): 23589.89
Polar Surface Area: 37 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 419.3±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) =  10.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    MP  (exp database):  84.2 deg C
    Subcooled liquid VP: 4.47E-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):  5.928e-006
       log Kow used: 10.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2597e-006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-004  atm-m3/mole
   Group Method:   5.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.901E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.89  (KowWin est)
  Log Kaw used:  -1.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7532
   Biowin2 (Non-Linear Model)     :   0.5648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8841
   Biowin6 (MITI Non-Linear Model):   0.9232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1973
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (Koawin est  ): 12.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  1.67 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9587 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.594E+005
      Log Koc:  5.662 

 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: 10.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000587 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.874  hours
    Half-Life from Model Lake :      203.3  hours   (8.469 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       0.264           8.29         1000       
   Water     3.69            360          1000       
   Soil      28.8            720          1000       
   Sediment  67.2            3.24e+003    0          
     Persistence Time: 1.27e+003 hr




                    

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