ChemSpider 2D Image | 1,8-Diphenyl-11,14-dioxatetracyclo[6.5.1.0~2,7~.0~9,13~]tetradeca-2,4,6-triene-10,12-dione | C24H16O4

1,8-Diphenyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

  • Molecular FormulaC24H16O4
  • Average mass368.381 Da
  • Monoisotopic mass368.104858 Da
  • ChemSpider ID240674

More details:

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

1,8-Diphenyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-trien-10,12-dion [German] [ACD/IUPAC Name]
1,8-Diphenyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione [ACD/IUPAC Name]
1,8-Diphényl-11,14-dioxatétracyclo[6.5.1.02,7.09,13]tétradéca-2,4,6-triène-10,12-dione [French] [ACD/IUPAC Name]
4,9-Epoxynaphtho[2,3-c]furan-1,3-dione, 3a,4,9,9a-tetrahydro-4,9-diphenyl- [ACD/Index Name]
4,9-DIPHENYL-3A,4,9,9A-TETRAHYDRO-4,9-EPOXYNAPHTHO[2,3-C]FURAN-1,3-DIONE
75925-22-3 [RN]
7674-36-4 [RN]
AC1L6TAG
AC1Q6H9C
AGN-PC-00IJ09
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-508/36398026 [DBID]
NSC118820 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 561.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 247.4±30.2 °C
    Index of Refraction: 1.693
    Molar Refractivity: 100.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.15
    ACD/LogD (pH 5.5): 4.27
    ACD/BCF (pH 5.5): 1039.69
    ACD/KOC (pH 5.5): 5024.56
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1039.69
    ACD/KOC (pH 7.4): 5024.56
    Polar Surface Area: 53 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 262.2±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-010  (Modified Grain method)
    Subcooled liquid VP: 6.69E-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):  1.061
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1131
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9962  (months      )
   Biowin4 (Primary Survey Model) :   3.0094  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1072
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9104
 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):  8.92E-006 Pa (6.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  5.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0589 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.738E+004
      Log Koc:  4.240 

 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 = 2.595 (BCF = 393.6)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.403E+007  hours   (2.251E+006 days)
    Half-Life from Model Lake : 5.894E+008  hours   (2.456E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.00177         15           1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.78            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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