ChemSpider 2D Image | Methyl [(8-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate | C22H16O8

Methyl [(8-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate

  • Molecular FormulaC22H16O8
  • Average mass408.358 Da
  • Monoisotopic mass408.084503 Da
  • ChemSpider ID1413002

More details:

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

[(8-Méthoxy-2,2'-dioxo-2H,2'H-3,4'-bichromén-7'-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(8-methoxy-2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7'-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(8-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(8-methoxy-2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetat [German] [ACD/IUPAC Name]
(8-Methoxy-2,2'-dioxo-2H,2'H-[3,4']bichromenyl-7'-yloxy)-acetic acid methyl ester
859110-55-7 [RN]
methyl 2-((8-methoxy-2,2'-dioxo-2H,2'H-[3,4'-bichromen]-7'-yl)oxy)acetate
methyl 2-({8-methoxy-2,2'-dioxo-2H,2'H-[3,4'-bichromene]-7'-yl}oxy)acetate
methyl 2-[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yl]oxyacetate
methyl 2-[4-(8-methoxy-2-oxochromen-3-yl)-2-oxochromen-7-yloxy]acetate

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

ZINC02159029 [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: 638.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.3±3.0 kJ/mol
    Flash Point: 279.2±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 102.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 121.51
    ACD/KOC (pH 5.5): 1080.87
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 121.51
    ACD/KOC (pH 7.4): 1080.87
    Polar Surface Area: 97 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 288.3±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-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):  19.95
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.123
      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)    :   1.0308
   Biowin6 (MITI Non-Linear Model):   0.8773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8549
 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  ): 14.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  154 
       Octanol/air (Koa) model:  32.6 
   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 =  70.3638 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.824 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    :  2.67E+004
      Log Koc:  4.426 

 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 = 1.224 (BCF = 16.76)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+010  hours   (8.456E+008 days)
    Half-Life from Model Lake : 2.214E+011  hours   (9.225E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.00347         0.221        1000       
   Water     18.2            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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