ChemSpider 2D Image | Zethrene | C24H14

Zethrene

  • Molecular FormulaC24H14
  • Average mass302.368 Da
  • Monoisotopic mass302.109558 Da
  • ChemSpider ID11562880

More details:






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

Dibenzo[de,mn]naphthacene [ACD/Index Name]
Dibenzo[de,mn]tetracen [German] [ACD/IUPAC Name]
Dibenzo[de,mn]tetracene [ACD/IUPAC Name]
Dibenzo[de,mn]tétracène [French] [ACD/IUPAC Name]
Zethrene [Wiki]
Zéthrène [French]
ゼトレン [Japanese]
214-63-1 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 83.9±0.8 kJ/mol
Flash Point: 300.2±21.4 °C
Index of Refraction: 1.820
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.64
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 388510.84
ACD/KOC (pH 5.5): 348712.56
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 388510.84
ACD/KOC (pH 7.4): 348712.56
Polar Surface Area: 0 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 230.6±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) =  6.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 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):  0.001052
       log Kow used: 6.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3438e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.96  (KowWin est)
  Log Kaw used:  -5.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6036
   Biowin2 (Non-Linear Model)     :   0.2167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0764
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4561
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.6864
     BioHC Half-Life (days)     : 4856.8237

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 12.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  0.891 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.1842 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.827 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant = 16796.160156 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.098 Min
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.918E+006
      Log Koc:  6.950 

 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 = 4.659 (BCF = 4.556e+004)
       log Kow used: 6.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+004  hours   (689.8 days)
    Half-Life from Model Lake : 1.808E+005  hours   (7532 days)

 Removal In Wastewater Treatment:
    Total removal:              93.83  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.05  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       2.62e-005       0.00163      1000       
   Water     2.18            900          1000       
   Soil      28.9            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 2.99e+003 hr




                    

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