ChemSpider 2D Image | 1,3,5-Trimethylnaphthalene | C13H14

1,3,5-Trimethylnaphthalene

  • Molecular FormulaC13H14
  • Average mass170.250 Da
  • Monoisotopic mass170.109543 Da
  • ChemSpider ID67596

More details:






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

1,3,5-Triméthylnaphtalène [French] [ACD/IUPAC Name]
1,3,5-trimethyl-naphthalene
1,3,5-Trimethylnaphthalene [ACD/IUPAC Name]
1,3,5-Trimethylnaphthalin [German] [ACD/IUPAC Name]
218-355-7 [EINECS]
Naphthalene, 1,3,5-trimethyl- [ACD/Index Name]
2131-39-7 [RN]
  • Gas Chromatography
    • Retention Index (Lee):

      264.3 (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: 6 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 2131397; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, Z.; Fingas, M.; Li, K., Fractionation of a light crude oil and identification and quantitation of aliphatic, aromatic, and biomarker comopunds by GC-FID and GC-MS, Part II, J. Chromatogr. Sci., 32, 1994, 367-382.) NIST Spectra nist ri
      262.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 2131397; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      264 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 2131397; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      264.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 2131397; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
      262.72 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; End time: 10 min; CAS no: 2131397; Active phase: DB-5; Carrier gas: H2; Data type: Lee RI; Authors: Forster, P.G.; Alexander, R.; Kagi, R.I., Identification and analysis of tetramethylnaphthalenes in petroleum, J. Chromatogr., 483, 1989, 384-389.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1578 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 290 C; CAS no: 2131397; Active phase: OV-1; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Asif, M.; Fazeelat, T., Characterization of aromatic hydrocarbons in Dhurnal oil from Northen Indus Basin, J. Chem. Soc. Pakistan, 28(2), 2006, 169-175.) NIST Spectra nist ri
    • Retention Index (Linear):

      2183 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 2131397; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 283.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.1±0.8 kJ/mol
Flash Point: 125.0±12.5 °C
Index of Refraction: 1.595
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.68
ACD/BCF (pH 5.5): 2102.47
ACD/KOC (pH 5.5): 8317.78
ACD/LogD (pH 7.4): 4.68
ACD/BCF (pH 7.4): 2102.47
ACD/KOC (pH 7.4): 8317.78
Polar Surface Area: 0 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 172.4±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00252  (Modified Grain method)
    Subcooled liquid VP: 0.00484 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):  4.777
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3722 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-004  atm-m3/mole
   Group Method:   4.55E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -1.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8305
   Biowin2 (Non-Linear Model)     :   0.9107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3965  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.2959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7564
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3564
     BioHC Half-Life (days)     :  22.7214

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.645 Pa (0.00484 mm Hg)
  Log Koa (Koawin est  ): 6.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-006 
       Octanol/air (Koa) model:  5.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000168 
       Mackay model           :  0.000372 
       Octanol/air (Koa) model:  4.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0664 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00027 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8134
      Log Koc:  3.910 

 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 = 3.004 (BCF = 1010)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000455 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.011  hours
    Half-Life from Model Lake :      142.3  hours   (5.927 days)

 Removal In Wastewater Treatment:
    Total removal:              73.11  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    67.91  percent
    Total to Air:                4.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           2.07         1000       
   Water     8.71            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  13.1            8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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