ChemSpider 2D Image | perhydropyrene | C16H26

perhydropyrene

  • Molecular FormulaC16H26
  • Average mass218.378 Da
  • Monoisotopic mass218.203445 Da
  • ChemSpider ID68050

More details:






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

219-429-1 [EINECS]
Hexadecahydropyren [German] [ACD/IUPAC Name]
Hexadecahydropyrene [ACD/IUPAC Name]
Hexadécahydropyrène [French] [ACD/IUPAC Name]
perhydropyrene
Pyrene, hexadecahydro- [ACD/Index Name]
16291-77-3 [RN]
2435-85-0 [RN]
Perhydropyrene, # 4
tetracyclo[6.6.2.0<4,16>.0<11,15>]hexadecane

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

NSC66453 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1502 (estimated with error: 174) NIST Spectra mainlib_10183, replib_155270
      1768 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 175 C; CAS no: 16291773; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1767 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 16291773; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1800 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 16291773; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 175 C; CAS no: 16291773; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1750 (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: 16291773; 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: 318.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.8±0.8 kJ/mol
Flash Point: 125.3±12.3 °C
Index of Refraction: 1.511
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.90
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 57598.39
ACD/KOC (pH 5.5): 88937.17
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57598.39
ACD/KOC (pH 7.4): 88937.17
Polar Surface Area: 0 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 226.9±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00469  (Modified Grain method)
    Subcooled liquid VP: 0.00783 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):  0.08622
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-001  atm-m3/mole
   Group Method:   2.81E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.563E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  1.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6436
   Biowin2 (Non-Linear Model)     :   0.4769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7166  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3344
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1273
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6539
     BioHC Half-Life (days)     : 450.6773

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.04 Pa (0.00783 mm Hg)
  Log Koa (Koawin est  ): 4.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  1.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  1.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7910 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.941E+004
      Log Koc:  4.841 

 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 = 3.874 (BCF = 7478)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.372 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.51  hours
    Half-Life from Model Lake :      140.4  hours   (5.85 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.04  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    62.08  percent
    Total to Air:               36.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           7.17         1000       
   Water     4.33            900          1000       
   Soil      36.8            1.8e+003     1000       
   Sediment  58.5            8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form