ChemSpider 2D Image | MFCD00042896 | C29H58O2

MFCD00042896

  • Molecular FormulaC29H58O2
  • Average mass438.770 Da
  • Monoisotopic mass438.443695 Da
  • ChemSpider ID37882

More details:

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

259-754-6 [EINECS]
55682-92-3 [RN]
Methyl montanate
Methyl octacosanoate [ACD/IUPAC Name]
Methyl-octacosanoat [German] [ACD/IUPAC Name]
MFCD00042896
Octacosanoate de méthyle [French] [ACD/IUPAC Name]
Octacosanoic acid methyl ester
Octacosanoic acid, methyl ester [ACD/Index Name]
[55682-92-3] [RN]
More...

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

1802980 [DBID]
82S906Z1UB [DBID]
74701_FLUKA [DBID]
UNII:82S906Z1UB [DBID]
UNII-82S906Z1UB [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      3071 (estimated with error: 47) NIST Spectra mainlib_161070, replib_27746, replib_336295, replib_68658

    • Retention Index (Normal Alkane):

      3116.12 (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: 55682923; 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
      3108 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 55682923; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D'Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri
      3108.5 (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: 55682923; 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
      3111.9 (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: 50 C; End T: 325 C; End time: 15 min; Start time: 1 min; CAS no: 55682923; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jimenez, J.J.; Bernal, J.L.; Aumente, S.; Toribio, L.; Bernal, J., Jr., Quality assurance of commercial beeswax. II. Gas chromatography-electron impact ionization mass spectormetry of alcohols and acids, J. Chromatogr. A, 1007, 2003, 101-116.) NIST Spectra nist ri

    • Retention Index (Linear):

      3115 (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: 55682923; 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
      3125 (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: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 55682923; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 458.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 231.0±8.3 °C
Index of Refraction: 1.454
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 1
ACD/LogP: 13.99
ACD/LogD (pH 5.5): 12.29
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 12.29
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 26 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 510.7±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) =  13.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-009  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  1.049e-008
       log Kow used: 13.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3878e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-001  atm-m3/mole
   Group Method:   9.30E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.462E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  13.14  (KowWin est)
  Log Kaw used:  1.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8213
   Biowin2 (Non-Linear Model)     :   0.9371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0361
   Biowin6 (MITI Non-Linear Model):   0.9710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2068
 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):  2.77E-005 Pa (2.08E-007 mm Hg)
  Log Koa (Koawin est  ): 12.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.796 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8030 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.844E+007
      Log Koc:  7.454 

 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: 13.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.93 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.139  hours
    Half-Life from Model Lake :        199  hours   (8.291 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       0.077           7.17         1000       
   Water     1.83            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  67.3            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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