Triptycene C20H14 structure

C20H14 structure
Molecular Formula C20H14
Average mass 254.325 Da
Density 1.2±0.1 g/cm3
Boiling Point 371.8±37.0 °C at 760 mmHg
Flash Point 171.7±20.6 °C
Molar Refractivity 81.1±0.3 cm3
Polarizability 32.1±0.5 10-24cm3
Surface Tension 51.5±3.0 dyne/cm
Molar Volume 212.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2079 (estimated with error: 174) NIST Spectra mainlib_229295, replib_12325, replib_162432
    • Retention Index (Lee):

      365.02 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 477758; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      366.41 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 477758; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Linear):

      2228 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 477758; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      2179 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 477758; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 371.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 59.5±0.8 kJ/mol
Flash Point: 171.7±20.6 °C
Index of Refraction: 1.689
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4351.19
ACD/KOC (pH 5.5): 13999.37
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4351.19
ACD/KOC (pH 7.4): 13999.37
Polar Surface Area: 0 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 212.4±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) = 4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 377.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.33E-008 (Modified Grain method)
 MP (exp database): 253.5 deg C
 Subcooled liquid VP: 2.88E-005 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): 0.1204
 log Kow used: 4.87 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0021256 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.74E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.593E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.87 (KowWin est)
 Log Kaw used: -3.630 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.500
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7358
 Biowin2 (Non-Linear Model) : 0.6345
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4874 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3437 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0346
 Biowin6 (MITI Non-Linear Model): 0.0547
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4718
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 3.6578
 BioHC Half-Life (days) : 4547.3916

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00384 Pa (2.88E-005 mm Hg)
 Log Koa (Koawin est ): 8.500
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000781 
 Octanol/air (Koa) model: 7.76E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0274 
 Mackay model : 0.0588 
 Octanol/air (Koa) model: 0.00617 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.5802 E-12 cm3/molecule-sec
 Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.237 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0431 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.199E+005
 Log Koc: 5.914 

 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 = 3.050 (BCF = 1122)
 log Kow used: 4.87 (estimated)

 Volatilization from Water:
 Henry LC: 5.74E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 164.3 hours (6.846 days)
 Half-Life from Model Lake : 1926 hours (80.25 days)

 Removal In Wastewater Treatment:
 Total removal: 73.20 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 72.48 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.292 12.5 1000 
 Water 11.5 900 1000 
 Soil 68.3 1.8e+003 1000 
 Sediment 19.9 8.1e+003 0 
 Persistence Time: 1.47e+003 hr




 

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