ChemSpider 2D Image | tert-butyl [(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate | C24H20O7

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

  • Molecular FormulaC24H20O7
  • Average mass420.411 Da
  • Monoisotopic mass420.120911 Da
  • ChemSpider ID1402686

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 de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[(2,2'-dioxo[3,4'-bi-2H-1-benzopyran]-7'-yl)oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl [(2,2'-dioxo-2H,2'H-3,4'-bichromen-7'-yl)oxy]acetate
(2,2'-Dioxo-2H,2'H-[3,4']bichromenyl-7'-yloxy)-acetic acid tert-butyl ester
859663-93-7 [RN]
tert-butyl 2-((2,2'-dioxo-2H,2'H-[3,4'-bichromen]-7'-yl)oxy)acetate
tert-butyl 2-({2,2'-dioxo-2H,2'H-[3,4'-bichromene]-7'-yl}oxy)acetate
tert-butyl 2-[2-oxo-4-(2-oxochromen-3-yl)chromen-7-yl]oxyacetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 608.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 264.2±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 109.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.23
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1156.20
    ACD/KOC (pH 5.5): 5421.49
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1156.20
    ACD/KOC (pH 7.4): 5421.49
    Polar Surface Area: 88 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 313.9±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):  583.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  19.42
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3355 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.894E-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:  -8.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5386
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7649  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6761
   Biowin6 (MITI Non-Linear Model):   0.2952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2019
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 10.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  0.0123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.497 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.1815 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.190 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.945001 E-17 cm3/molecule-sec
      Half-Life =     0.082 Days (at 7E11 mol/cm3)
      Half-Life =      1.972 Hrs
   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    :  2.17E+004
      Log Koc:  4.336 

 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 = 1.167 (BCF = 14.69)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.379E+006  hours   (3.908E+005 days)
    Half-Life from Model Lake : 1.023E+008  hours   (4.263E+006 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       0.031           0.636        1000       
   Water     23.6            900          1000       
   Soil      76.2            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 951 hr

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