ChemSpider 2D Image | 3-Methyltritriacontane | C34H70

3-Methyltritriacontane

  • Molecular FormulaC34H70
  • Average mass478.920 Da
  • Monoisotopic mass478.547760 Da
  • ChemSpider ID452653

More details:

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

3-Methyltritriacontan [German] [ACD/IUPAC Name]
3-Methyltritriacontane [ACD/IUPAC Name]
3-Méthyltritriacontane [French] [ACD/IUPAC Name]
Tritriacontane, 3-methyl- [ACD/Index Name]
14167-69-2 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      3337 (estimated with error: 39) NIST Spectra mainlib_17994

    • Retention Index (Normal Alkane):

      3374 (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: 14167692; 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: 0.32 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 320 C; CAS no: 14167692; 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: 14167692; 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
      3375 (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: 14167692; 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.) NIST Spectra nist ri

    • Retention Index (Linear):

      3375 (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; CAS no: 14167692; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bernier, U.R.; Carlson, D.A.; Geden, C.J., Gas chromatography/mass spectrometry analysis of the cuticular hydrocarbons from parasitic wasps of the genus Muscidifurax, J. Am. Soc. Mass Spectrom., 9, 1998, 320-332.) NIST Spectra nist ri
      3376 (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: 2 K/min; Start T: 150 C; End T: 300 C; CAS no: 14167692; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Steiner, S.; Steidle, J.L.M.; Ruther, J., Female sex pheromone in immature insect males - a case of pre-emergence chemical mimicry?, Behavioral Ecology and Sociobiology, 58, 2005, 111-120., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 150 C; End T: 320 C; End time: 20 min; CAS no: 14167692; Active phase: HT-5; Carrier gas: N2; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Goh S.H.; Ooi K.E.; Chuah C.H.; Yong H.S.; Khoo S.G.; Ong S.H., Cuticular hydrocarbons from two species of Malaysian Bactrocera fruit flies, Biochem. Syst. Ecol., 21(2), 1993, 215-226.) NIST Spectra nist ri
      3372 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 150 C; End T: 320 C; End time: 20 min; CAS no: 14167692; Active phase: HT-5; Carrier gas: N2; Phase thickness: 0.22 um; Data type: Linear RI; Authors: Goh S.H.; Ooi K.E.; Chuah C.H.; Yong H.S.; Khoo S.G.; Ong S.H., Cuticular hydrocarbons from two species of Malaysian Bactrocera fruit flies, Biochem. Syst. Ecol., 21(2), 1993, 215-226.) 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: 540.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 78.8±0.8 kJ/mol
Flash Point: 212.1±14.2 °C
Index of Refraction: 1.453
Molar Refractivity: 159.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 30
#Rule of 5 Violations: 1
ACD/LogP: 18.64
ACD/LogD (pH 5.5): 16.10
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.10
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 590.1±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) =  16.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-009  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  9.21e-013
       log Kow used: 16.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7894e-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 :   4.76E+003  atm-m3/mole
   Group Method:   3.22E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.593E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  16.97  (KowWin est)
  Log Kaw used:  5.289  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6280
   Biowin2 (Non-Linear Model)     :   0.1247
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7203
   Biowin6 (MITI Non-Linear Model):   0.8239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8935
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4821
     BioHC Half-Life (days)     : 303.4844

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.99E-005 Pa (1.49E-007 mm Hg)
  Log Koa (Koawin est  ): 11.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.151 
       Octanol/air (Koa) model:  0.118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.845 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2999 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.635E+009
      Log Koc:  9.560 

 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: 16.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.233  hours
    Half-Life from Model Lake :      207.9  hours   (8.661 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       0.0644          5.67         1000       
   Water     1.84            900          1000       
   Soil      30.5            1.8e+003     1000       
   Sediment  67.6            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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