ChemSpider 2D Image | 6-Oxo-6H-benzo[c]chromene-1,3-diyl diacetate | C17H12O6

6-Oxo-6H-benzo[c]chromene-1,3-diyl diacetate

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID684557

More details:

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

6H-Dibenzo[b,d]pyran-6-one, 1,3-bis(acetyloxy)- [ACD/Index Name]
6-Oxo-6H-benzo[c]chromen-1,3-diyl-diacetat [German] [ACD/IUPAC Name]
6-Oxo-6H-benzo[c]chromene-1,3-diyl diacetate [ACD/IUPAC Name]
Diacétate de 6-oxo-6H-benzo[c]chromène-1,3-diyle [French] [ACD/IUPAC Name]
(1-acetyloxy-6-oxobenzo[c]chromen-3-yl) acetate
(3-ACETYLOXY-6-OXOBENZO[C]ISOCHROMEN-1-YL) ACETATE
1-(ACETYLOXY)-6-OXO-6H-BENZO[C]CHROMEN-3-YL ACETATE
1-(ACETYLOXY)-6-OXOBENZO[C]CHROMEN-3-YL ACETATE
332055-35-3 [RN]
3-acetyloxy-6-oxobenzo[c]chromenyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00278298 [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: 495.2±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 221.4±26.8 °C
    Index of Refraction: 1.599
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 270.66
    ACD/KOC (pH 5.5): 1917.50
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 270.66
    ACD/KOC (pH 7.4): 1917.50
    Polar Surface Area: 79 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 228.9±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-008  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  20.8
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -7.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1214
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9297  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8644
   Biowin6 (MITI Non-Linear Model):   0.8332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6199
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.01E-005 Pa (4.51E-007 mm Hg)
  Log Koa (Koawin est  ): 9.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  0.000671 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.051 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7003 E-12 cm3/molecule-sec
      Half-Life =     2.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6748
      Log Koc:  3.829 

 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 = 0.733 (BCF = 5.405)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.597E+006  hours   (6.653E+004 days)
    Half-Life from Model Lake : 1.742E+007  hours   (7.258E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0389          54.6         1000       
   Water     24.5            360          1000       
   Soil      75.4            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 689 hr

    Click to predict properties on the Chemicalize site


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