ChemSpider 2D Image | Methyl [(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate | C21H14O7

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

  • Molecular FormulaC21H14O7
  • Average mass378.332 Da
  • Monoisotopic mass378.073944 Da
  • ChemSpider ID1404536

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

[(2,2'-Dioxo-2H,2'H-3,4'-bichromén-7'-yl)oxy]acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7'-yl)oxy]-, methyl ester [ACD/Index Name]
Methyl [(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate [ACD/IUPAC Name]
Methyl-[(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetat [German] [ACD/IUPAC Name]
(2,2'-Dioxo-2H,2'H-[3,4']bichromenyl-7'-yloxy)-acetic acid methyl ester
859666-72-1 [RN]
AC1LX189
AGN-PC-0K95SL
AKOS002254997
MCULE-5680865561
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02135698 [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: 601.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 265.0±31.5 °C
    Index of Refraction: 1.640
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 212.70
    ACD/KOC (pH 5.5): 1613.69
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 212.70
    ACD/KOC (pH 7.4): 1613.69
    Polar Surface Area: 88 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 264.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-012  (Modified Grain method)
    Subcooled liquid VP: 5.99E-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):  35.85
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.624E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -10.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2219
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9327
   Biowin6 (MITI Non-Linear Model):   0.8336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6610
 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):  7.99E-008 Pa (5.99E-010 mm Hg)
  Log Koa (Koawin est  ): 12.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.6 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5751 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.269 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.674E+004
      Log Koc:  4.565 

 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 = 1.162 (BCF = 14.52)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+009  hours   (4.817E+007 days)
    Half-Life from Model Lake : 1.261E+010  hours   (5.255E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.00725         0.224        1000       
   Water     21.3            900          1000       
   Soil      78.5            1.8e+003     1000       
   Sediment  0.151           8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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