ChemSpider 2D Image | 6,7-Dihydroindeno[6,7,1-def]isochromene-1,3-dione | C14H8O3

6,7-Dihydroindeno[6,7,1-def]isochromene-1,3-dione

  • Molecular FormulaC14H8O3
  • Average mass224.212 Da
  • Monoisotopic mass224.047348 Da
  • ChemSpider ID3858034

More details:

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

6,7-Dihydroindeno[6,7,1-def]isochromen-1,3-dion [German] [ACD/IUPAC Name]
6,7-Dihydroindeno[6,7,1-def]isochromene-1,3-dione [ACD/IUPAC Name]
6,7-Dihydroindéno[6,7,1-def]isochromène-1,3-dione [French] [ACD/IUPAC Name]
Acenaphtho[5,6-cd]pyran-1,3-dione, 6,7-dihydro- [ACD/Index Name]
1,2-Dihydro-6-oxa-cyclopenta[cd]phenalene-5,7-dione
5,6-acenaphthenedicarboxylic acid anhydride
5699-00-3 [RN]
6,7-dihydroacenaphtho[5,6-cd]pyran-1,3-dione
AC1NG52G
AGN-PC-0LF5SJ
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 477.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 248.0±22.9 °C
    Index of Refraction: 1.763
    Molar Refractivity: 61.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 40.55
    ACD/KOC (pH 5.5): 492.76
    ACD/LogD (pH 7.4): 2.42
    ACD/BCF (pH 7.4): 40.55
    ACD/KOC (pH 7.4): 492.76
    Polar Surface Area: 43 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 74.6±3.0 dyne/cm
    Molar Volume: 148.0±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-006  (Modified Grain method)
    Subcooled liquid VP: 4.49E-005 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):  0.623
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -4.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7501
   Biowin2 (Non-Linear Model)     :   0.7269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0334
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2108
 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):  0.00599 Pa (4.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.000306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.0239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5959 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  409.5
      Log Koc:  2.612 

 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 = 2.555 (BCF = 358.7)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2634  hours   (109.8 days)
    Half-Life from Model Lake : 2.886E+004  hours   (1203 days)

 Removal In Wastewater Treatment:
    Total removal:              41.53  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           9.65         1000       
   Water     15.6            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  6.28            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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