ChemSpider 2D Image | 7',8'-Dimethoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl acetate | C22H16O8

7',8'-Dimethoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl acetate

  • Molecular FormulaC22H16O8
  • Average mass408.358 Da
  • Monoisotopic mass408.084503 Da
  • ChemSpider ID4023993

More details:

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

[3,4'-Bi-2H-1-benzopyran]-2,2'-dione, 7-(acetyloxy)-7',8'-dimethoxy- [ACD/Index Name]
7',8'-Dimethoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl acetate [ACD/IUPAC Name]
7',8'-Dimethoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 7',8'-diméthoxy-2,2'-dioxo-2H,2'H-3,4'-bichromén-7-yle [French] [ACD/IUPAC Name]
[3-(7,8-dimethoxy-2-oxochromen-4-yl)-2-oxochromen-7-yl] acetate
3-(7,8-dimethoxy-2-oxochromen-4-yl)-2-oxochromen-7-yl acetate
859667-82-6 [RN]
Acetic acid 7',8'-dimethoxy-2,2'-dioxo-2H,2'H-[3,4']bichromenyl-7-yl ester

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

ZINC04084506 [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: 630.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 275.9±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 102.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 74.57
    ACD/KOC (pH 5.5): 762.03
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 74.57
    ACD/KOC (pH 7.4): 762.03
    Polar Surface Area: 97 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 56.9±3.0 dyne/cm
    Molar Volume: 289.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.46E-010 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):  12.96
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2654 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3395
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6011  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0997  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9736
   Biowin6 (MITI Non-Linear Model):   0.8079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8448
 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):  1.95E-008 Pa (1.46E-010 mm Hg)
  Log Koa (Koawin est  ): 14.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  154 
       Octanol/air (Koa) model:  75.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5372 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.397 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.393E+004
      Log Koc:  4.379 

 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 = 1.393 (BCF = 24.73)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.844E+010  hours   (1.185E+009 days)
    Half-Life from Model Lake : 3.103E+011  hours   (1.293E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       0.00262         0.225        1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.199           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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