ChemSpider 2D Image | 4,6,8-TRIMETHYLAZULENE | C13H14


  • Molecular FormulaC13H14
  • Average mass170.250 Da
  • Monoisotopic mass170.109543 Da
  • ChemSpider ID63514

More details:

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

213-383-6 [EINECS]
4,6,8-Trimethylazulen [German] [ACD/IUPAC Name]
4,6,8-Triméthylazulène [French] [ACD/IUPAC Name]
Azulene, 4,6,8-trimethyl- [ACD/Index Name]
2,4, 6-Trimethylbicyclo[5.3.0]deca-2,4,6,8,10-pentaene
4,6, 8-Trimethylazulene

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

NSC79580 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1338 (estimated with error: 39) NIST Spectra mainlib_239789, replib_154435
      1638 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 941811; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L.; Ritter, E., Molekulstruktur und Retentionsverhalten. XII. Zur Retention von Alkylnaphthalinen Bei der Gasverteilungs- und Gas-Adsorptions-Chromatographie, J. Chromatogr., 174, 1979, 315-323.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1659 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; End time: 35 min; CAS no: 941811; Active phase: Ultra-1; Carrier gas: H2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Elizalde-Gonzalez, M.P.; Hutfliess, M.; Hedden, K., Retention index system, adsorption characteristics, and sructure correlations of polycyclic aromatic hydrocarbons in fuels, J. Hi. Res. Chromatogr., 19, 1996, 345-352.) 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: 284.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.3±0.8 kJ/mol
Flash Point: 126.2±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): 4.24
ACD/BCF (pH 5.5): 980.55
ACD/KOC (pH 5.5): 4818.29
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 980.55
ACD/KOC (pH 7.4): 4818.29
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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0335  (Modified Grain method)
    Subcooled liquid VP: 0.0389 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):  0.9146
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.206E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  0.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2440
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1562
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7410
     BioHC Half-Life (days)     :   5.5078

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.19 Pa (0.0389 mm Hg)
  Log Koa (Koawin est  ): 4.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.78E-007 
       Octanol/air (Koa) model:  3.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.09E-005 
       Mackay model           :  4.63E-005 
       Octanol/air (Koa) model:  2.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 364.7286 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.115 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.620003 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.049 Min
   Fraction sorbed to airborne particulates (phi): 3.36E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2924
      Log Koc:  3.466 

 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 = 3.167 (BCF = 1471)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.19 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.336  hours
    Half-Life from Model Lake :        124  hours   (5.166 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.09  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    49.52  percent
    Total to Air:               49.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0696          0.255        1000       
   Water     18.4            360          1000       
   Soil      59.5            720          1000       
   Sediment  22              3.24e+003    0          
     Persistence Time: 327 hr


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