ChemSpider 2D Image | 2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl acetate | C20H12O6

2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl acetate

  • Molecular FormulaC20H12O6
  • Average mass348.306 Da
  • Monoisotopic mass348.063385 Da
  • ChemSpider ID1392850

More details:

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

[3,4'-Bi-2H-1-benzopyran]-2,2'-dione, 7'-(acetyloxy)- [ACD/Index Name]
2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl acetate [ACD/IUPAC Name]
2,2'-Dioxo-2H,2'H-3,4'-bichromen-7'-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 2,2'-dioxo-2H,2'H-3,4'-bichromén-7'-yle [French] [ACD/IUPAC Name]
[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl] acetate
2,2'-dioxo-2H,2'H-[3,4'-bichromen]-7'-yl acetate
2,2'-dioxo-2H,2'H-[3,4'-bichromene]-7'-yl acetate
2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl acetate
855774-20-8 [RN]
Acetic acid 2,2'-dioxo-2H,2'H-[3,4']bichromenyl-7'-yl ester

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

ZINC02111397 [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: 579.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 257.1±30.2 °C
    Index of Refraction: 1.658
    Molar Refractivity: 88.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 290.63
    ACD/KOC (pH 5.5): 2017.72
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 290.63
    ACD/KOC (pH 7.4): 2017.72
    Polar Surface Area: 79 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 241.5±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  15.05
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.720E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1043
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8501  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7774
   Biowin6 (MITI Non-Linear Model):   0.6740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4570
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7326 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.639999 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.148 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.532E+004
      Log Koc:  4.656 

 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 = 1.667 (BCF = 46.4)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.182E+007  hours   (3.826E+006 days)
    Half-Life from Model Lake : 1.002E+009  hours   (4.174E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       0.0196          0.228        1000       
   Water     23.8            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.454           3.24e+003    0          
     Persistence Time: 494 hr

    Click to predict properties on the Chemicalize site


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