ChemSpider 2D Image | 5H,12H-Isochromeno[3,4-b]chromene-5,12-dione | C16H8O4

5H,12H-Isochromeno[3,4-b]chromene-5,12-dione

  • Molecular FormulaC16H8O4
  • Average mass264.232 Da
  • Monoisotopic mass264.042267 Da
  • ChemSpider ID2064049

More details:

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

5H,12H-[2]Benzopyrano[3,4-b][1]benzopyran-5,12-dione [ACD/Index Name]
5H,12H-Isochromeno[3,4-b]chromen-5,12-dion [German] [ACD/IUPAC Name]
5H,12H-Isochromeno[3,4-b]chromene-5,12-dione [ACD/IUPAC Name]
5H,12H-Isochroméno[3,4-b]chromène-5,12-dione [French] [ACD/IUPAC Name]
15346-95-9 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 437.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 197.6±28.8 °C
Index of Refraction: 1.709
Molar Refractivity: 69.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.46
ACD/KOC (pH 5.5): 1661.00
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.46
ACD/KOC (pH 7.4): 1661.00
Polar Surface Area: 53 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 176.9±5.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-008  (Modified Grain method)
    Subcooled liquid VP: 7.07E-007 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):  87.07
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.308 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.026E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -7.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.361
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9347
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7504  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6485
   Biowin6 (MITI Non-Linear Model):   0.6132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0306
 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):  9.43E-005 Pa (7.07E-007 mm Hg)
  Log Koa (Koawin est  ): 10.361
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  0.00564 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  0.311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.2740 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   125.999992 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Min
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.9
      Log Koc:  2.433 

 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 = 0.583 (BCF = 3.827)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+006  hours   (6.469E+004 days)
    Half-Life from Model Lake : 1.694E+007  hours   (7.057E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0053          0.196        1000       
   Water     17.8            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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