ChemSpider 2D Image | Allyl [(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate | C23H16O7

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

  • Molecular FormulaC23H16O7
  • Average mass404.369 Da
  • Monoisotopic mass404.089600 Da
  • ChemSpider ID1405762

More details:

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

[(2,2'-Dioxo-2H,2'H-3,4'-bichromén-7'-yl)oxy]acétate d'allyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[(2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7'-yl)oxy]-, 2-propen-1-yl ester [ACD/Index Name]
Allyl [(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate [ACD/IUPAC Name]
Allyl-[(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 allyl ester
859666-81-2 [RN]
AC1LX51S
AGN-PC-0K96JT
AKOS002255184
allyl 2-((2,2'-dioxo-2H,2'H-[3,4'-bichromen]-7'-yl)oxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02138659 [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: 626.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 273.6±31.5 °C
    Index of Refraction: 1.632
    Molar Refractivity: 104.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 430.35
    ACD/KOC (pH 5.5): 2672.33
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 430.35
    ACD/KOC (pH 7.4): 2672.33
    Polar Surface Area: 88 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 292.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-013  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  4.694
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.815E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2095
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6681  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0283  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9229
   Biowin6 (MITI Non-Linear Model):   0.7950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5460
 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):  2.11E-008 Pa (1.58E-010 mm Hg)
  Log Koa (Koawin est  ): 13.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  8.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.1519 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.525 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   117.839996 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.004 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    :  1.25E+005
      Log Koc:  5.097 

 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 = 1.813 (BCF = 65.04)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.127E+008  hours   (3.803E+007 days)
    Half-Life from Model Lake : 9.957E+009  hours   (4.149E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.00891         0.217        1000       
   Water     18              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.742           8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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