ChemSpider 2D Image | 3-Methylhenicosane | C22H46

3-Methylhenicosane

  • Molecular FormulaC22H46
  • Average mass310.601 Da
  • Monoisotopic mass310.359955 Da
  • ChemSpider ID455455

More details:






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

3-Methylheneicosane
3-Methylhenicosan [German] [ACD/IUPAC Name]
3-Methylhenicosane [ACD/IUPAC Name]
3-Méthylhénicosane [French] [ACD/IUPAC Name]
Heneicosane, 3-methyl- [ACD/Index Name]
3-Methyl-heneicosane
6418-47-9 [RN]
CCCCCCCCCCCCCCCCCCC(CC)C
MFCD30145920
  • Gas Chromatography
    • Retention Index (Kovats):

      2144 (estimated with error: 39) NIST Spectra mainlib_68924
      2172 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(1.5min)=> 20C/min=>130C => 4C/min=> 315C (90min); CAS no: 6418479; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Kenig, F.; Simons, D.-J.H.; Crich, D.; Cowen, J.P.; Ventura, G.T.; Rehbein-Khalily, T., Structure and distribution of branched aliphatic alkanes with quaternary carbon atoms in Cenomanian and Turonian black shales of Pasquia Hills (Saskatchewan, Canada), Org. Geochem., 36, 2005, 117-138., 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: 180 C; CAS no: 6418479; 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
      2168.5 (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: 180 C; CAS no: 6418479; 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
      2171.3 (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: 180 C; CAS no: 6418479; 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
      2171 (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: 6418479; 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
      2169.3 (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: 6418479; 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):

      2174.3 (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: 6418479; 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
      2174 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 320 C; CAS no: 6418479; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Chen, K.; Maran, U.; Carlson, D.A., QSPR Correlation and predictions of GC retention indexes for methyl-branched hydrocarbons produced by insects, Anal. Chem., 72(1), 2000, 101-109., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6418479; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      2169 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 6418479; Active phase: Squalane; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
    • Retention Index (Linear):

      2174 (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: 6418479; 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
      2173 (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: 6418479; 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: 382.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.7±0.8 kJ/mol
Flash Point: 145.0±11.9 °C
Index of Refraction: 1.443
Molar Refractivity: 103.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 12.26
ACD/LogD (pH 5.5): 10.85
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.85
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 392.1±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) =  11.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000126  (Modified Grain method)
    Subcooled liquid VP: 0.000266 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):  1.082e-006
       log Kow used: 11.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1061e-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 :   1.59E+002  atm-m3/mole
   Group Method:   5.11E+002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.07  (KowWin est)
  Log Kaw used:  3.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7081
   Biowin2 (Non-Linear Model)     :   0.6087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8111  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6281
   Biowin6 (MITI Non-Linear Model):   0.7770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5816
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6853
     BioHC Half-Life (days)     :  48.4532

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0355 Pa (0.000266 mm Hg)
  Log Koa (Koawin est  ): 7.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-005 
       Octanol/air (Koa) model:  4.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00305 
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.000355 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3433 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.346E+006
      Log Koc:  6.370 

 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: 11.07 (estimated)

 Volatilization from Water:
    Henry LC:  159 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.798  hours
    Half-Life from Model Lake :      167.4  hours   (6.975 days)

 Removal In Wastewater Treatment:
    Total removal:              94.18  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.44  percent
    Total to Air:                0.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            9.06         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68.1            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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