ChemSpider 2D Image | 12-Methyldotriacontane | C33H68

12-Methyldotriacontane

  • Molecular FormulaC33H68
  • Average mass464.893 Da
  • Monoisotopic mass464.532104 Da
  • ChemSpider ID455194

More details:

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

12-Methyldotriacontan [German] [ACD/IUPAC Name]
12-Methyldotriacontane [ACD/IUPAC Name]
12-Méthyldotriacontane [French] [ACD/IUPAC Name]
Dotriacontane, 12-methyl- [ACD/Index Name]
10-Methyldotriacontane [ACD/IUPAC Name]
58349-83-0 [RN]

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

  • Gas Chromatography

    • Retention Index (Kovats):

      3237 (estimated with error: 39) NIST Spectra mainlib_131195

    • Retention Index (Normal Alkane):

      3235 (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: 58349830; 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
      3233.7 (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: 58349830; 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
      3228 (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: 58349830; 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
      3227 (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: 58349830; 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
      3236 (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: 58349830; 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

    • Retention Index (Linear):

      3232 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 150 C; End T: 320 C; End time: 30 min; Start time: 4 min; CAS no: 58349830; Active phase: Ultra-1; Data type: Linear RI; Authors: Nelson, D.R.; Adams, T.S.; Fatland, C.L., Hydrocarbons in the surface wax of eggs and adults of the Colorado potato beetle, Leptinotarsa decemlineata, Comp. Biochem. Physiol. B: Comp. Biochem., 134, 2003, 447-466.) NIST Spectra nist ri
      3235 (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: 58349830; 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
      3225 (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: 58349830; 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
      3230 (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: 58349830; 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: 528.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 77.3±0.8 kJ/mol
Flash Point: 207.3±14.2 °C
Index of Refraction: 1.452
Molar Refractivity: 154.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 29
#Rule of 5 Violations: 1
ACD/LogP: 18.11
ACD/LogD (pH 5.5): 16.39
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 16.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 61.4±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 573.6±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) =  16.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-009  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  2.971e-012
       log Kow used: 16.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6491e-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 :   3.59E+003  atm-m3/mole
   Group Method:   2.28E+004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E+003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  16.47  (KowWin est)
  Log Kaw used:  5.167  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7431
   Biowin2 (Non-Linear Model)     :   0.5236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7127
   Biowin6 (MITI Non-Linear Model):   0.8203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.4157
     BioHC Half-Life (days)     : 260.4566

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.79E-005 Pa (2.84E-007 mm Hg)
  Log Koa (Koawin est  ): 11.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0792 
       Octanol/air (Koa) model:  0.0493 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.741 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.798 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8868 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.925 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.802 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.971E+009
      Log Koc:  9.295 

 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: 16.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E+003 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        2.2  hours
    Half-Life from Model Lake :      204.8  hours   (8.533 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       0.168           5.85         1000       
   Water     3.62            360          1000       
   Soil      30.3            720          1000       
   Sediment  65.9            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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