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

4H-Cyclopenta[def]chrysene

  • Molecular FormulaC19H12
  • Average mass240.299 Da
  • Monoisotopic mass240.093903 Da
  • ChemSpider ID60783

More details:






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

4H-Cyclopenta[def]chrysen [German] [ACD/IUPAC Name]
4H-Cyclopenta[def]chrysene [ACD/Index Name] [ACD/IUPAC Name]
4H-Cyclopenta[def]chrysène [French] [ACD/IUPAC Name]
202-98-2 [RN]
3-05-00-02461 [Beilstein]
4,5-METHANOCHRYSENE
4,5-Methylenechrysene
4H-Cyclopenta(def)chrysene
Chrysene, 4,5-methylene-

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

BRN 2450512 [DBID]
CCRIS 2129 [DBID]
  • Gas Chromatography
    • Retention Index (Lee):

      418.4 (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: 202982; 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): 5.93
ACD/BCF (pH 5.5): 18836.43
ACD/KOC (pH 5.5): 39960.48
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18836.43
ACD/KOC (pH 7.4): 39960.48
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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-007  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 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):  0.02408
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   1.44E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.364E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0305
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7939  (months      )
   Biowin4 (Primary Survey Model) :   2.7303  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0237
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2400
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6298
     BioHC Half-Life (days)     : 426.3618

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 9.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  0.00178 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.9643 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 3.750 (BCF = 5626)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6304  hours   (262.7 days)
    Half-Life from Model Lake : 6.891E+004  hours   (2871 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0219          1.69         1000       
   Water     3.85            1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 3.46e+003 hr




                    

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