ChemSpider 2D Image | 4,5,9,10-Tetrahydropyrene | C16H14

4,5,9,10-Tetrahydropyrene

  • Molecular FormulaC16H14
  • Average mass206.282 Da
  • Monoisotopic mass206.109543 Da
  • ChemSpider ID63101

More details:

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

4,5,9,10-Tetrahydropyren [German] [ACD/IUPAC Name]
4,5,9,10-Tetrahydropyrene [ACD/IUPAC Name]
4,5,9,10-Tétrahydropyrène [French] [ACD/IUPAC Name]
Pyrene, 4,5,9,10-tetrahydro- [ACD/Index Name]
"4,5,9,10-TETRAHYDROPYRENE"
[781-17-9] [RN]
4,5,9,10-?????????
4,5,9,10-Tetrahydropyrene (purified by sublimation)
781-17-9 [RN]
MFCD00267195 [MDL number]
More...

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

  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1737 (estimated with error: 174) NIST Spectra mainlib_228787, replib_80178, replib_155269

    • Retention Index (Lee):

      329.11 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>15C/min =>180C =>5C/min =>280C (10min); CAS no: 781179; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 39, 2005, 2839-2850.) NIST Spectra nist ri
      328.95 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 781179; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      325.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 50 C; End T: 300 C; CAS no: 781179; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 32, 1998, 2301-2307.) NIST Spectra nist ri
      328.26 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 130 C; End T: 260 C; CAS no: 781179; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Muragishi, T.; Usami, S., Component analysis of coal-derivated heavy oil. Analysis of carcinogenic components in neutral nonpolar fractions, Nippon Kagaku Kaishi, 3, 1988, 311-320.) NIST Spectra nist ri
      329.69 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 781179; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 781179; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 349.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 57.0±0.8 kJ/mol
Flash Point: 176.1±14.4 °C
Index of Refraction: 1.666
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5043.37
ACD/KOC (pH 5.5): 15559.67
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5043.37
ACD/KOC (pH 7.4): 15559.67
Polar Surface Area: 0 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 177.4±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000445  (Modified Grain method)
    Subcooled liquid VP: 0.00176 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):  0.2729
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73304 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.32E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.426E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  0.476  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5198
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7433  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2207
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1586
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9115
     BioHC Half-Life (days)     :  81.5620

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.235 Pa (0.00176 mm Hg)
  Log Koa (Koawin est  ): 4.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  2.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000462 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  1.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 427.9171 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.997 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.752499 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     36.875 Min
   Fraction sorbed to airborne particulates (phi): 0.000742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.363E+004
      Log Koc:  4.527 

 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 = 3.480 (BCF = 3018)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0732 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.477  hours
    Half-Life from Model Lake :      136.5  hours   (5.689 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.59  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    60.80  percent
    Total to Air:               36.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0213          0.304        1000       
   Water     6.42            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  35.9            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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