ChemSpider 2D Image | Triptycene | C20H14

Triptycene

  • Molecular FormulaC20H14
  • Average mass254.325 Da
  • Monoisotopic mass254.109543 Da
  • ChemSpider ID83742

More details:






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

207-519-3 [EINECS]
477-75-8 [RN]
9,10-dihydro-9,10-o-benzenoanthracene
9,10-o-benzeno-9,10-dihydroanthracene
CL32869MEP
MFCD00003813
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaen [German] [ACD/IUPAC Name]
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene [ACD/IUPAC Name]
Pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaène [French] [ACD/IUPAC Name]
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene (non-preferred name)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

117617_ALDRICH [DBID]
AH-357/31481008 [DBID]
NSC 122926 [DBID]
NSC122926 [DBID]
  • 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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