ChemSpider 2D Image | 4H-Cyclopenta[def]triphenylene | C19H12


  • Molecular FormulaC19H12
  • Average mass240.299 Da
  • Monoisotopic mass240.093903 Da
  • ChemSpider ID4933850

More details:

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

4H-Cyclopenta[def]triphenylen [German] [ACD/IUPAC Name]
4H-Cyclopenta[def]triphenylene [ACD/Index Name] [ACD/IUPAC Name]
4H-Cyclopenta[def]triphénylène [French] [ACD/IUPAC Name]
  • Gas Chromatography
    • Retention Index (Lee):

      419.27 (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: 23992327; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 70.5±0.8 kJ/mol
Flash Point: 229.5±14.5 °C
Index of Refraction: 1.849
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24957.75
ACD/KOC (pH 5.5): 48877.05
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24957.75
ACD/KOC (pH 7.4): 48877.05
Polar Surface Area: 0 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 185.4±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-006  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  0.3495
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.953E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -1.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6331
   Biowin2 (Non-Linear Model)     :   0.4004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0931
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1803
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.9016
     BioHC Half-Life (days)     :  79.7280

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 7.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  6.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.000544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 425.6431 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.093 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.662502 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     30.752 Min
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.11E+005
      Log Koc:  5.324 

 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 = 3.704 (BCF = 5053)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.000463 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.542  hours
    Half-Life from Model Lake :      168.6  hours   (7.026 days)

 Removal In Wastewater Treatment:
    Total removal:              90.66  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.16  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00993         0.277        1000       
   Water     4.79            900          1000       
   Soil      49.6            1.8e+003     1000       
   Sediment  45.6            8.1e+003     0          
     Persistence Time: 1.74e+003 hr


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