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ChemSpider 2D Image | Methyl heptacosanoate | C28H56O2

Methyl heptacosanoate

  • Molecular FormulaC28H56O2
  • Average mass424.743 Da
  • Monoisotopic mass424.428040 Da
  • ChemSpider ID37881

More details:






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

55682-91-2 [RN]
Heptacosanoate de méthyle [French] [ACD/IUPAC Name]
Heptacosanoic acid, methyl ester [ACD/Index Name]
Methyl heptacosanoate [ACD/IUPAC Name]
Methyl-heptacosanoat [German] [ACD/IUPAC Name]
[55682-91-2]
heptacosanoic acid methyl ester
Heptacosanoic acid methyl ester 10 µg/mL in Cyclohexane
Heptacosanoic acid methyl ester, n-
HEPTACOSANOICACIDMETHYLESTER
More...

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

H6639_SIGMA [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2972 (estimated with error: 47) NIST Spectra mainlib_27748, replib_153362
    • Retention Index (Lee):

      491 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 55682912; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3015.64 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.252 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 240 C; End T: 340 C; CAS no: 55682912; Active phase: DB-1MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stransky, K.; Zarevucka, M.; Valterova, I.; Wimmer, Z., Gas chromatographic retention data of wax esters, J. Chromatogr. A, 1128, 2006, 208-219.) NIST Spectra nist ri
      3008.5 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (0.5 min) ^ 20 0C/min -> 150 0C ^ 2 0C/min -> 270 0C; CAS no: 55682912; Active phase: SP-2100; Carrier gas: H2; Data type: Normal alkane RI; Authors: Gillan, F.T., Analysis of Complex Fatty Acid Methyl Ester Mixtures on Non-polar Capillary GC Columns, J. Chromatogr. Sci., 21, 1983, 293-297.) NIST Spectra nist ri
      3027 (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: 290 C; CAS no: 55682912; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G., Analise quimnica da cultura de tecidos do hibrido Clusia paralicola X Clusia weddelliana, Revista Brasileira de Farmacognosia, 12, 2002, 26-28.) NIST Spectra nist ri
    • Retention Index (Linear):

      3014 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 55682912; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 - Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) 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: 449.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 226.1±8.3 °C
Index of Refraction: 1.453
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 1
ACD/LogP: 13.46
ACD/LogD (pH 5.5): 11.88
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.88
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 494.2±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) =  12.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-008  (Modified Grain method)
    Subcooled liquid VP: 4.04E-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):  3.375e-008
       log Kow used: 12.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2476e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-001  atm-m3/mole
   Group Method:   6.58E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.567E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.65  (KowWin est)
  Log Kaw used:  0.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8279
   Biowin2 (Non-Linear Model)     :   0.9479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7329  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0284
   Biowin6 (MITI Non-Linear Model):   0.9703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1808
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.39E-005 Pa (4.04E-007 mm Hg)
  Log Koa (Koawin est  ): 11.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.668 
       Mackay model           :  0.817 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3899 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.542E+007
      Log Koc:  7.188 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 12.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.105  hours
    Half-Life from Model Lake :      195.8  hours   (8.157 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       0.082           7.46         1000       
   Water     1.83            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  67.5            8.1e+003     0          
     Persistence Time: 3.27e+003 hr




                    

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