ChemSpider 2D Image | 6H,12H,18H,24H-Tetrabenzo[b,f,j,n][1,5,9,13]tetraoxacyclohexadecine-6,12,18,24-tetrone | C28H16O8

6H,12H,18H,24H-Tetrabenzo[b,f,j,n][1,5,9,13]tetraoxacyclohexadecine-6,12,18,24-tetrone

  • Molecular FormulaC28H16O8
  • Average mass480.422 Da
  • Monoisotopic mass480.084503 Da
  • ChemSpider ID240289

More details:

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

6543-57-3 [RN]
6H,12H,18H,24H-Tetrabenzo[b,f,j,n][1,5,9,13]tetraoxacyclohexadecin-6,12,18,24-tetron [German] [ACD/IUPAC Name]
6H,12H,18H,24H-Tetrabenzo[b,f,j,n][1,5,9,13]tetraoxacyclohexadecin-6,12,18,24-tetrone [ACD/Index Name]
6H,12H,18H,24H-Tetrabenzo[b,f,j,n][1,5,9,13]tetraoxacyclohexadecine-6,12,18,24-tetrone [ACD/IUPAC Name]
6H,12H,18H,24H-Tétrabenzo[b,f,j,n][1,5,9,13]tétraoxacyclohexadécine-6,12,18,24-tétrone [French] [ACD/IUPAC Name]
2,10,18,26-Tetraoxapentacyclo[26.4.0.04,9.012,17.020,25]dotriaconta-1(32),4,6,8,12,14,16,20,22,24,28,30-dodecaene-3,11,19,27-tetrone
TETRAMOL. CYCLIC ESTER ;;

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

NSC118065 [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: 700.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 300.3±32.9 °C
Index of Refraction: 1.618
Molar Refractivity: 123.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9754.05
ACD/KOC (pH 5.5): 24948.73
ACD/LogD (pH 7.4): 5.55
ACD/BCF (pH 7.4): 9754.05
ACD/KOC (pH 7.4): 24948.73
Polar Surface Area: 105 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 353.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-019  (Modified Grain method)
    Subcooled liquid VP: 1.94E-015 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):  0.01206
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2155
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6983  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0704  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7893
   Biowin6 (MITI Non-Linear Model):   0.5898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0034
 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):  2.59E-013 Pa (1.94E-015 mm Hg)
  Log Koa (Koawin est  ): 14.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+007 
       Octanol/air (Koa) model:  210 
   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 =   7.3326 E-12 cm3/molecule-sec
      Half-Life =     1.459 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.504 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    :  2.065E+007
      Log Koc:  7.315 

 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 = 2.716 (BCF = 520.2)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.631E+009  hours   (6.794E+007 days)
    Half-Life from Model Lake : 1.779E+010  hours   (7.412E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.354           35           1000       
   Water     12.1            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  7.93            8.1e+003     0          
     Persistence Time: 1.58e+003 hr

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