ChemSpider 2D Image | Dibenzo(de,st)pentacene | C28H16

Dibenzo(de,st)pentacene

  • Molecular FormulaC28H16
  • Average mass352.427 Da
  • Monoisotopic mass352.125214 Da
  • ChemSpider ID123195

More details:

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

Dibenzo(de,st)pentacene
Dibenzo[de,st]pentacen [German] [ACD/IUPAC Name]
Dibenzo[de,st]pentacene [ACD/Index Name] [ACD/IUPAC Name]
Dibenzo[de,st]pentacène [French] [ACD/IUPAC Name]
"NAPHTHO[2,3-B]PERYLENE"
14147-38-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 89.7±0.8 kJ/mol
Flash Point: 330.5±16.4 °C
Index of Refraction: 1.932
Molar Refractivity: 126.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.86
ACD/LogD (pH 5.5): 8.42
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 904471.06
ACD/LogD (pH 7.4): 8.42
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 904471.06
Polar Surface Area: 0 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 264.3±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) =  8.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-011  (Modified Grain method)
    Subcooled liquid VP: 7.48E-009 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):  2.593e-005
       log Kow used: 8.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3845e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.49  (KowWin est)
  Log Kaw used:  -5.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5798
   Biowin2 (Non-Linear Model)     :   0.1196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4203  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2068
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6767
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.2481
     BioHC Half-Life (days)     : 17706.1719

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.97E-007 Pa (7.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01 
       Octanol/air (Koa) model:  30 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 396.4592 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.425 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1409.399902 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.171 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.899E+007
      Log Koc:  7.690 

 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 = 2.764 (BCF = 580.5)
       log Kow used: 8.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.779E+004  hours   (741.1 days)
    Half-Life from Model Lake : 1.942E+005  hours   (8092 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.000294        0.0189       1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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