ChemSpider 2D Image | 11H-Cyclopenta[pqr]tetraphene | C19H12

11H-Cyclopenta[pqr]tetraphene

  • Molecular FormulaC19H12
  • Average mass240.299 Da
  • Monoisotopic mass240.093903 Da
  • ChemSpider ID144259

More details:






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

11H-Benz[bc]aceanthrylene [ACD/Index Name]
11H-Cyclopenta[pqr]tetraphen [German] [ACD/IUPAC Name]
11H-Cyclopenta[pqr]tetraphene [ACD/IUPAC Name]
11H-Cyclopenta[pqr]tétraphène [French] [ACD/IUPAC Name]
1,12-Methylenebenz(a)anthracene
1,2-Benzanthracene, 1',9-methylene-
1',9-Methylene-1,2-benzanthracene
11H-Benz(bc)aceanthrylene
202-94-8 [RN]
23354-92-9 [RN]
More...

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): 5.86
ACD/BCF (pH 5.5): 16878.03
ACD/KOC (pH 5.5): 36940.60
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16878.03
ACD/KOC (pH 7.4): 36940.60
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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-006  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.06287
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.5433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0176
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1743
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6496
     BioHC Half-Life (days)     :  44.6278

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0068 Pa (5.1E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000441 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0157 
       Mackay model           :  0.0341 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2386 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.0249 (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 = 3.374 (BCF = 2368)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      45.81  hours   (1.909 days)
    Half-Life from Model Lake :      629.8  hours   (26.24 days)

 Removal In Wastewater Treatment:
    Total removal:              85.02  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.19  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00642         0.199        1000       
   Water     8.76            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  37              8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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