ChemSpider 2D Image | 6-Acetyl-1H,3H-benzo[de]isochromene-1,3-dione | C14H8O4

6-Acetyl-1H,3H-benzo[de]isochromene-1,3-dione

  • Molecular FormulaC14H8O4
  • Average mass240.211 Da
  • Monoisotopic mass240.042252 Da
  • ChemSpider ID295905

More details:

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

1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-acetyl- [ACD/Index Name]
6-Acetyl-1H,3H-benzo[de]isochromen-1,3-dion [German] [ACD/IUPAC Name]
6-Acetyl-1H,3H-benzo[de]isochromene-1,3-dione [ACD/IUPAC Name]
6-Acétyl-1H,3H-benzo[de]isochromène-1,3-dione [French] [ACD/IUPAC Name]
1146-72-1 [RN]
4-ACETYL-1,8-NAPHTHALIC ANHYDRIDE
6-Acetyl-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
6-acetylbenzo[de]isochromene-1,3-dione
6-Acetyl-benzo[de]isochromene-1,3-dione
AC1L7EBS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC338070 [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: 499.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 227.8±24.0 °C
    Index of Refraction: 1.680
    Molar Refractivity: 63.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.20
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.92
    ACD/KOC (pH 5.5): 229.16
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.92
    ACD/KOC (pH 7.4): 229.16
    Polar Surface Area: 60 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 168.2±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-006  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  6.6
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2142.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.795E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -7.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6400
   Biowin2 (Non-Linear Model)     :   0.2983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6458  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4789  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1567
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1125
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2466 E-12 cm3/molecule-sec
      Half-Life =     2.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.03
      Log Koc:  1.544 

 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 = 0.713 (BCF = 5.159)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.03E+005  hours   (3.346E+004 days)
    Half-Life from Model Lake : 8.761E+006  hours   (3.65E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00915         48.9         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.257           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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