ChemSpider 2D Image | 1,2,3,4-Tetramethylnaphthalene | C14H16

1,2,3,4-Tetramethylnaphthalene

  • Molecular FormulaC14H16
  • Average mass184.277 Da
  • Monoisotopic mass184.125198 Da
  • ChemSpider ID454003

More details:

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

1,2,3,4-Tétraméthylnaphtalène [French] [ACD/IUPAC Name]
1,2,3,4-Tetramethylnaphthalene [ACD/IUPAC Name]
1,2,3,4-Tetramethylnaphthalin [German] [ACD/IUPAC Name]
3031-15-0 [RN]
Naphthalene, 1,2,3,4-tetramethyl- [ACD/Index Name]
1,2,3,4-Tetramethyl naphthalene
MFCD00183527
TETRAMETHYLNAPHTHALENE

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1684 (estimated with error: 55) NIST Spectra mainlib_155139
      1769 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 3031150; Active phase: Apiezon L; Data type: Kovats RI; Authors: Klemm, L.H.; Shabtai, J.; Bodily, K.C., Gas chromatography of some C13-C16 alkylnaphthalenes on Bentone 34, silicone fluid DC 550 and Apiezon L phases, J. Chromatogr., 206, 1981, 372-375.) NIST Spectra nist ri

    • Retention Index (Lee):

      300.05 (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: 3031150; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 314.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.3±0.8 kJ/mol
Flash Point: 148.9±17.2 °C
Index of Refraction: 1.587
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3707.11
ACD/KOC (pH 5.5): 12482.75
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3707.11
ACD/KOC (pH 7.4): 12482.75
Polar Surface Area: 0 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 188.6±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000779  (Modified Grain method)
    Subcooled liquid VP: 0.00216 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):  1.393
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-004  atm-m3/mole
   Group Method:   4.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -1.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8785
   Biowin2 (Non-Linear Model)     :   0.9370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3626
   Biowin6 (MITI Non-Linear Model):   0.2526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0327
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5602
     BioHC Half-Life (days)     :  36.3267

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.288 Pa (0.00216 mm Hg)
  Log Koa (Koawin est  ): 6.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  1.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000376 
       Mackay model           :  0.000833 
       Octanol/air (Koa) model:  0.000141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000604 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.401E+004
      Log Koc:  4.147 

 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 = 3.426 (BCF = 2666)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.014  hours
    Half-Life from Model Lake :      146.7  hours   (6.113 days)

 Removal In Wastewater Treatment:
    Total removal:              86.74  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    84.32  percent
    Total to Air:                1.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0605          1.28         1000       
   Water     6.44            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  31.3            8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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