4,6,8-TRIMETHYLAZULENE C13H14 structure – Flashcards

Flashcard maker : Pat Coker

Molecular Formula C13H14
Average mass 170.250 Da
Density 1.0±0.1 g/cm3
Boiling Point 284.7±20.0 °C at 760 mmHg
Flash Point 126.2±12.5 °C
Molar Refractivity 58.6±0.3 cm3
Polarizability 23.2±0.5 10-24cm3
Surface Tension 36.6±3.0 dyne/cm
Molar Volume 172.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      80-82 °C Merck Millipore 2507, 814544
  • 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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