ChemSpider 2D Image | Hexacyclo[10.6.6.0~2,11~.0~4,9~.0~13,18~.0~19,24~]tetracosa-4,6,8,13,15,17,19,21,23-nonaene-3,10-dione | C24H16O2

Hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-4,6,8,13,15,17,19,21,23-nonaene-3,10-dione

  • Molecular FormulaC24H16O2
  • Average mass336.383 Da
  • Monoisotopic mass336.115021 Da
  • ChemSpider ID332930

More details:

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

Hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-4,6,8,13,15,17,19,21,23-nonaen-3,10-dion [German] [ACD/IUPAC Name]
Hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tetracosa-4,6,8,13,15,17,19,21,23-nonaene-3,10-dione [ACD/IUPAC Name]
Hexacyclo[10.6.6.02,11.04,9.013,18.019,24]tétracosa-4,6,8,13,15,17,19,21,23-nonaène-3,10-dione [French] [ACD/IUPAC Name]

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

NCI60_018974 [DBID]
NSC654828 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 549.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 201.5±27.1 °C
Index of Refraction: 1.685
Molar Refractivity: 97.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4269.38
ACD/KOC (pH 5.5): 13810.46
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4269.38
ACD/KOC (pH 7.4): 13810.46
Polar Surface Area: 34 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 257.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-010  (Modified Grain method)
    Subcooled liquid VP: 5.13E-008 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):  1.128
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024697 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.335E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7104
   Biowin2 (Non-Linear Model)     :   0.1795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2611  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0508
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1767
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.84E-006 Pa (5.13E-008 mm Hg)
  Log Koa (Koawin est  ): 12.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9739 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.288E+004
      Log Koc:  4.918 

 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 = 0.905 (BCF = 8.035)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.802E+007  hours   (3.667E+006 days)
    Half-Life from Model Lake : 9.602E+008  hours   (4.001E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00225         6.26         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.422           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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