ChemSpider 2D Image | 5-Methyltricosane | C24H50

5-Methyltricosane

  • Molecular FormulaC24H50
  • Average mass338.654 Da
  • Monoisotopic mass338.391266 Da
  • ChemSpider ID453523

More details:






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

5-Methyltricosan [German] [ACD/IUPAC Name]
5-Methyltricosane [ACD/IUPAC Name]
5-Méthyltricosane [French] [ACD/IUPAC Name]
Tricosane, 5-methyl
Tricosane, 5-methyl- [ACD/Index Name]
22331-09-5 [RN]

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

  • Gas Chromatography
    • Retention Index (Kovats):

      2343 (estimated with error: 39) NIST Spectra mainlib_131179
      2352 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 190 C; CAS no: 22331095; Active phase: OV-101; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2346.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 20 m; Column type: Capillary; Start T: 190 C; CAS no: 22331095; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2350 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 40 m; Column type: Capillary; Start T: 190 C; CAS no: 22331095; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
      2348 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Start T: 210 C; CAS no: 22331095; Active phase: Dexsil 300; Carrier gas: He; Data type: Kovats RI; Authors: Szafranek, J.; Kusmierz, J.; Czerwiec, W., Gas chromatographic-mass spectrometric investigations of high-boiling crude oil alkane fractions, J. Chromatogr., 245, 1982, 219-228.) NIST Spectra nist ri
      2348.7 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 150 C; CAS no: 22331095; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Kusmierz, J.; Malinski, E.; Czerwiec, W.; Szafranek, J., Kovats retention indices of high-molecular-weight monomethyl-, cyclopentyl-, cyclohexyl- and phenylalkanes, J. Chromatogr., 331, 1985, 219-228.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2352.9 (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: 22331095; 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
      2346 (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: 22331095; 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.) NIST Spectra nist ri
      2354 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2min) =>20C/min =>180C => 3C/min => 310 C (10min); CAS no: 22331095; Active phase: HP-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Juarez, M.P.; Carlson, D.A.; Schettino, P.M.S.; Mijailovsky, S.; Rojas, G., Cuticular hydrocarbons of Chagas disease vectors in Mexico, Mem. Inst. Oswaldo Cruz., 97(6), 2002, 819-827.) NIST Spectra nist ri
    • Retention Index (Linear):

      2352 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 22331095; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri
      2349 (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: 22331095; 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
      2347 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 22331095; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) 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: 411.8±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±0.8 kJ/mol
Flash Point: 157.9±12.8 °C
Index of Refraction: 1.445
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 13.32
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: 0 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 425.1±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) =  12.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-005  (Modified Grain method)
    Subcooled liquid VP: 7.9E-005 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):  1.069e-007
       log Kow used: 12.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3867e-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 :   2.80E+002  atm-m3/mole
   Group Method:   1.02E+003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.796E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.05  (KowWin est)
  Log Kaw used:  4.059  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8032
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0474  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8973  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6435
   Biowin6 (MITI Non-Linear Model):   0.7854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3159
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8181
     BioHC Half-Life (days)     :  65.7847

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0105 Pa (7.9E-005 mm Hg)
  Log Koa (Koawin est  ): 7.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000285 
       Octanol/air (Koa) model:  2.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1694 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.979E+006
      Log Koc:  6.902 

 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: 12.05 (estimated)

 Volatilization from Water:
    Henry LC:  280 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.878  hours
    Half-Life from Model Lake :      174.8  hours   (7.283 days)

 Removal In Wastewater Treatment:
    Total removal:              94.06  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           8.24         1000       
   Water     3.74            360          1000       
   Soil      28              720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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