ChemSpider 2D Image | Octacyclo[10.10.10.0~2,11~.0~4,9~.0~13,22~.0~15,20~.0~23,32~.0~25,30~]dotriaconta-2,4,6,8,10,13,15,17,19,21,23,25,27,29,31-pentadecaene | C32H20

Octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2,4,6,8,10,13,15,17,19,21,23,25,27,29,31-pentadecaene

  • Molecular FormulaC32H20
  • Average mass404.501 Da
  • Monoisotopic mass404.156494 Da
  • ChemSpider ID2033027

More details:

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

Octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2,4,6,8,10,13,15,17,19,21,23,25,27,29,31-pentadecaen [German] [ACD/IUPAC Name]
Octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2,4,6,8,10,13,15,17,19,21,23,25,27,29,31-pentadecaene [ACD/IUPAC Name]
Octacyclo[10.10.10.02,11.04,9.013,22.015,20.023,32.025,30]dotriaconta-2,4,6,8,10,13,15,17,19,21,23,25,27,29,31-pentadécaène [French] [ACD/IUPAC Name]
6,13[2',3']-Naphthalenopentacene, 6,13-dihydro- (en)
69096-79-3 [RN]
MFCD01194110

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 614.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±0.8 kJ/mol
    Flash Point: 324.6±24.2 °C
    Index of Refraction: 1.800
    Molar Refractivity: 134.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: 8.26
    ACD/LogD (pH 5.5): 8.18
    ACD/BCF (pH 5.5): 962596.38
    ACD/KOC (pH 5.5): 667602.88
    ACD/LogD (pH 7.4): 8.18
    ACD/BCF (pH 7.4): 962596.38
    ACD/KOC (pH 7.4): 667602.88
    Polar Surface Area: 0 Å2
    Polarizability: 53.4±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 314.7±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) =  8.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.31E-010 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):  1.5e-005
       log Kow used: 8.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0452e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.40  (KowWin est)
  Log Kaw used:  -6.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6643
   Biowin2 (Non-Linear Model)     :   0.1706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1555  (months      )
   Biowin4 (Primary Survey Model) :   3.1271  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3629
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0444
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.1754
     BioHC Half-Life (days)     : 14975.8018

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 15.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.8814 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.123E+009
      Log Koc:  9.050 

 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 = 2.895 (BCF = 784.5)
       log Kow used: 8.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+005  hours   (9188 days)
    Half-Life from Model Lake : 2.406E+006  hours   (1.002E+005 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       0.0127          1.36         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  68.1            1.3e+004     0          
     Persistence Time: 4.76e+003 hr

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