ChemSpider 2D Image | 13-Methylheptacosane | C28H58

13-Methylheptacosane

  • Molecular FormulaC28H58
  • Average mass394.760 Da
  • Monoisotopic mass394.453857 Da
  • ChemSpider ID452846

More details:

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

13-Methylheptacosan [German] [ACD/IUPAC Name]
13-Methylheptacosane [ACD/IUPAC Name]
13-Méthylheptacosane [French] [ACD/IUPAC Name]
Heptacosane, 13-methyl
Heptacosane, 13-methyl- [ACD/Index Name]
13-methylhepta-cosane
15689-72-2 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      2740 (estimated with error: 39) NIST Spectra mainlib_131185
      2734 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 255 C; CAS no: 15689722; Active phase: OV-1; Carrier gas: Ar; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Hebanowska, E.; Malinski, E.; Dubis, E.; Pihlaja, K.; Oksman, P.; Winamaki, K.; Nawrot, J.; Szafranek, J., The composition of cuticular hydrocarbons of the Tribolium destructor, Comp. Biochem. Physiol. B: Comp. Biochem., 93(2), 1989, 437-442.) NIST Spectra nist ri
      2728 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 255 C; CAS no: 15689722; Active phase: Dexsil 300; Carrier gas: Ar; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Hebanowska, E.; Malinski, E.; Dubis, E.; Pihlaja, K.; Oksman, P.; Winamaki, K.; Nawrot, J.; Szafranek, J., The composition of cuticular hydrocarbons of the Tribolium destructor, Comp. Biochem. Physiol. B: Comp. Biochem., 93(2), 1989, 437-442.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      2735 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2min) => 10C/min => 220C => 3C/min => 310C (12 - 42 min); CAS no: 15689722; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Carlson, D.A.; Geden, C.J.; Bernier, U.R., Identification of pupal exiviae of Nasania vitripennis and Muscidifurax raptorellus parasitoids using cuticular hydrocarbons, Biol. Control, 15, 1999, 97-106., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 300 C; CAS no: 15689722; Active phase: BP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lockey, K.H.; Dularay, B., Cuticular methylalkanes of adult cockroaches, Blatta orientalis and Periplaneta Americana, Comp. Biochem. Physiol., 85B(3), 1986, 567-572., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 100 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 310 C; End time: 5 min; CAS no: 15689722; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krkosova, Z.; Kubinec, R.; Addova, G.; Jurdakova, H.; Blasko, J.; Ostrovsky, I.; Sojak, L., Gas chromatographic - mass spectrometric characterization of monomethylalkanes from fuel diesel, Petroleum & Coal, 49(3), 2007, 51-62.) NIST Spectra nist ri
      2733 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50C=> 20C/min => 130C =>4C/min => 300C (20min); CAS no: 15689722; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kenig, F.; Sinninghe Damste, J.S.; Kock-van Dalen, A.C.; Rijpstra, W.I.C.; Huc, A.Y.; de Leeuw, J.W., Occurrence and origin of mono-, di-, and trimethylalkanes in modern and holocene cyanobacterial mats from Abu Dhabi, United Arab Emirates, Geochim. Cosmochim. Acta, 59(14), 1995, 2999-3015., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 320 C; CAS no: 15689722; Active phase: Ultra-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Nelson, D.R.; Charlet, L.D., Cuticular hydrocarbons of the sunflower beetle,Zygogramma exclamationis, Comp. Biochem. Physiol. B: Comp. Biochem., 135, 2003, 273-284., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 300 C; CAS no: 15689722; Active phase: BP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lockey, K.H.; Oraha, V.S., Cuticular lipids of adult Locusta Migratoria Migratoriodes (R and F), Schstocerca Gregaria (Forskal) (Acrididae) and other orthopteran species - II. Hydrocarbons, Comp. Biochem. Physiol., 95B(4), 1990, 721-744.) NIST Spectra nist ri
      2734 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 160 C; End T: 300 C; CAS no: 15689722; Active phase: BP-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lockey, K.H.; Dularay, B., Cuticular methylalkanes of adult cockroaches, Blatta orientalis and Periplaneta Americana, Comp. Biochem. Physiol., 85B(3), 1986, 567-572., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 40 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 200 C; End T: 310 C; CAS no: 15689722; Active phase: OV-1; Carrier gas: Ar; Data type: Normal alkane RI; Authors: Szafranek, J.; Malinski, E.; Dubis, E.; Hebanowska, E.; Nawrot, J.; Oksman, P.; Pihlaja, K., Identification of branched alkanes in lipids of Leptinotarsa decemlineata say and Tribolium destructor by GC-MS: a comparison of main-beam and link-scanned spectra, J. Chem. Ecol., 20(9), 1994, 2197-2212.) NIST Spectra nist ri
      2731 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 200 C; End T: 280 C; CAS no: 15689722; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Juarez, P.; Blomquist, G.J.; Schofield, C.J., Hydrocarbons of Rhodnius prolixus, a Chagas disease vector, Comp. Biochem. Physiol. B: Comp. Biochem., 129, 2001, 733-746., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 370 C; CAS no: 15689722; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., The adult cuticular hydrocarbons of Tenebrio Molitor L. and Tenebrio Obscurus F. (Coleoptera: Tenebrionidae), Insect Biochem., 8, 1978, 237-250.) NIST Spectra nist ri
      2726 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 15689722; Active phase: Apiezon; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
      2743 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Description: 50 0C ^ 5 0C/min -> 200 0C ^ 2 0C/min -> 340 0C; CAS no: 15689722; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Cuticular hydrocarbons of adult Cylindrinotus laevioctostriatus (Goeze) and Phylan gibbus (Fabricius) (Coleoptera: Tenebrionidae), Insect. Biochem., 11(5), 1981, 549-561.) NIST Spectra nist ri
      2728 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 240 C; End T: 330 C; CAS no: 15689722; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Hydrocarbons of adult Tribolum castaneum Hbst. and Tribolium confusum duv. (Coleoptera: Tenebrionidae), Comparative Biochem. Physiol., 61B, 1978, 401-407.) NIST Spectra nist ri
      2730 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 50 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 240 C; End T: 330 C; CAS no: 15689722; Active phase: Dexsil 300; Data type: Normal alkane RI; Authors: Lockey, K.H., Hydrocarbons of adult Tribolum castaneum Hbst. and Tribolium confusum duv. (Coleoptera: Tenebrionidae), Comparative Biochem. Physiol., 61B, 1978, 401-407.) NIST Spectra nist ri

    • Retention Index (Linear):

      2733 (Program type: Complex; Column... (show more) class: Standard non-polar; Column type: Capillary; Description: 80C(1.5min) =.40C/min => 160C =>2.5C/min =>280C; CAS no: 15689722; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Kaib, M.; Jmhasly, P.; Wilfert, L.; Durka, W.; Franke, S.; Francke, W.; Leuthold, R.H.; Brandl, R., Cuticular hydrocarbons and aggression in the termite Macrotermes Subhyalinus, J. Chem. Ecol., 30(2), 2004, 365-385.) NIST Spectra nist ri
      2731 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 15689722; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steinmetz, I.; Schmolz, E.; Ruther, J., Cuticular lipids as trail pheromone in a social wasp, Proc. R. Soc. London B:, 270, 2003, 385-391.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 466.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 70.0±0.8 kJ/mol
Flash Point: 181.4±12.8 °C
Index of Refraction: 1.449
Molar Refractivity: 131.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 15.45
ACD/LogD (pH 5.5): 14.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 14.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 491.1±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) =  14.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-007  (Modified Grain method)
    Subcooled liquid VP: 6.67E-006 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):  1.022e-009
       log Kow used: 14.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9477e-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 :   8.70E+002  atm-m3/mole
   Group Method:   4.06E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.466E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  14.02  (KowWin est)
  Log Kaw used:  4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.469
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.7484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9234  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6742
   Biowin6 (MITI Non-Linear Model):   0.8014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4198
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0837
     BioHC Half-Life (days)     : 121.2634

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000889 Pa (6.67E-006 mm Hg)
  Log Koa (Koawin est  ): 9.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00337 
       Octanol/air (Koa) model:  0.000723 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.213 
       Octanol/air (Koa) model:  0.0547 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8216 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.486 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.233E+007
      Log Koc:  7.965 

 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: 14.02 (estimated)

 Volatilization from Water:
    Henry LC:  870 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.027  hours
    Half-Life from Model Lake :      188.7  hours   (7.863 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.235           6.97         1000       
   Water     3.71            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.6            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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