ChemSpider 2D Image | 5,11-Dioxatetracyclo[7.3.2.2~3,7~.0~2,8~]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone | C14H4O6

5,11-Dioxatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone

  • Molecular FormulaC14H4O6
  • Average mass268.178 Da
  • Monoisotopic mass268.000793 Da
  • ChemSpider ID9674775

More details:

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

2H,4H-1,5-Ethanediylidene-6,10-ethenooxepino[4,5-d]oxepin-2,4,7,9-tetrone [ACD/Index Name]
5,11-Dioxatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaen-4,6,10,12-tetron [German] [ACD/IUPAC Name]
5,11-Dioxatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone [ACD/IUPAC Name]
5,11-Dioxatétracyclo[7.3.2.23,7.02,8]hexadéca-1(13),2,7,9(14),15-pentaène-4,6,10,12-tétrone [French] [ACD/IUPAC Name]
1,4,5,8-Naphthalenetetracarboxylic dianhydride
1,4,5,8-naphthalenetetracarboxylicdianhydride
1026456-62-1 [RN]
81-30-1 [RN]
MFCD00006915 [MDL number]
MFCD28348404
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.8±0.1 g/cm3
    Boiling Point: 409.0±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 185.2±21.3 °C
    Index of Refraction: 1.782
    Molar Refractivity: 63.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.66
    ACD/KOC (pH 5.5): 88.11
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.66
    ACD/KOC (pH 7.4): 88.11
    Polar Surface Area: 87 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 93.5±3.0 dyne/cm
    Molar Volume: 149.8±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    MP  (exp database):  450 deg C
    Subcooled liquid VP: 1.82E-006 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):  2.12
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7884.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.730E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -7.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6199
   Biowin2 (Non-Linear Model)     :   0.3101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6065  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0528
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.000243 Pa (1.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.309 
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1890 E-12 cm3/molecule-sec
      Half-Life =     3.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2065
      Log Koc:  3.315 

 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 = 1.857 (BCF = 71.92)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+006  hours   (5.473E+004 days)
    Half-Life from Model Lake : 1.433E+007  hours   (5.97E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.434           80.5         1000       
   Water     13.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.643           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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