Found 54 results

Search term: MF = 'C_{20}H_{12}'

ChemSpider 2D Image | Benzo[de]cyclopenta[a]anthracene | C20H12

Benzo[de]cyclopenta[a]anthracene

  • Molecular FormulaC20H12
  • Average mass252.309 Da
  • Monoisotopic mass252.093903 Da
  • ChemSpider ID173216

More details:






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

Benzo[de]cyclopent[a]anthracene [ACD/Index Name]
Benzo[de]cyclopenta[a]anthracen [German] [ACD/IUPAC Name]
Benzo[de]cyclopenta[a]anthracene [ACD/IUPAC Name]
Benzo[de]cyclopenta[a]anthracène [French] [ACD/IUPAC Name]
198-46-9 [RN]
Benzo(de)cyclopent(a)anthracene
δ(sup 3)-Dehydro-3,4-trimethyleneisobenzanthrene-2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 80.8±0.8 kJ/mol
Flash Point: 282.1±15.1 °C
Index of Refraction: 1.804
Molar Refractivity: 84.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.69
ACD/BCF (pH 5.5): 12370.08
ACD/KOC (pH 5.5): 29573.90
ACD/LogD (pH 7.4): 5.69
ACD/BCF (pH 7.4): 12370.08
ACD/KOC (pH 7.4): 29573.90
Polar Surface Area: 0 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 197.6±5.0 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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-006  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  0.1743
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.648E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -1.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.3603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0501
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2073
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7996
     BioHC Half-Life (days)     :  63.0327

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00399 Pa (2.99E-005 mm Hg)
  Log Koa (Koawin est  ): 7.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 427.2688 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.024 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.424999 E-17 cm3/molecule-sec
      Half-Life =     0.056 Days (at 7E11 mol/cm3)
      Half-Life =      1.347 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.812E+005
      Log Koc:  5.581 

 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 = 3.916 (BCF = 8244)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000359 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.211  hours
    Half-Life from Model Lake :      179.1  hours   (7.464 days)

 Removal In Wastewater Treatment:
    Total removal:              92.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.08  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0115          0.415        1000       
   Water     3.79            900          1000       
   Soil      41.3            1.8e+003     1000       
   Sediment  54.9            8.1e+003     0          
     Persistence Time: 2.1e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement