ChemSpider 2D Image | Benzo(l)cyclopenta(cd)pyrene | C22H12

Benzo(l)cyclopenta(cd)pyrene

  • Molecular FormulaC22H12
  • Average mass276.331 Da
  • Monoisotopic mass276.093903 Da
  • ChemSpider ID110689

More details:

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

113779-16-1 [RN]
Benzo(l)cyclopenta(cd)pyrene
Benzo[l]cyclopenta[cd]pyren [German] [ACD/IUPAC Name]
Benzo[l]cyclopenta[cd]pyrene [ACD/Index Name] [ACD/IUPAC Name]
Benzo[l]cyclopenta[cd]pyrène [French] [ACD/IUPAC Name]
Naphtho(1,2,3-mno)acephenanthrylene

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

82071504XO [DBID]
BRN 5017350 [DBID]
CCRIS 4313 [DBID]
UNII:82071504XO [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 527.3±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 77.2±0.8 kJ/mol
Flash Point: 265.3±15.1 °C
Index of Refraction: 1.957
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.22
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 56384.43
ACD/KOC (pH 5.5): 87591.41
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 56384.43
ACD/KOC (pH 7.4): 87591.41
Polar Surface Area: 0 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 75.2±3.0 dyne/cm
Molar Volume: 200.7±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) =  7.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-007  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  0.007353
       log Kow used: 7.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.523E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.45  (KowWin est)
  Log Kaw used:  -2.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0214
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2073
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3813
     BioHC Half-Life (days)     : 240.5753

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000884 Pa (6.63E-006 mm Hg)
  Log Koa (Koawin est  ): 9.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  0.000745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.0562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 479.9991 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.044 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.060001 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.306 Hrs
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.868E+005
      Log Koc:  5.896 

 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 = 4.198 (BCF = 1.579e+004)
       log Kow used: 7.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.984  hours
    Half-Life from Model Lake :      204.7  hours   (8.528 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00602         0.379        1000       
   Water     1.99            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.5            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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