ChemSpider 2D Image | tert-butyl {[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate | C25H24O7

tert-butyl {[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

  • Molecular FormulaC25H24O7
  • Average mass436.454 Da
  • Monoisotopic mass436.152191 Da
  • ChemSpider ID18437665

More details:






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

{[4-(7-Méthoxy-1-benzofuran-2-yl)-7-méthyl-2-oxo-2H-chromén-6-yl]oxy}acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[[4-(7-methoxy-2-benzofuranyl)-7-methyl-2-oxo-2H-1-benzopyran-6-yl]oxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl {[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
[4-(7-Methoxy-benzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yloxy]-acetic acid tert-butyl ester
tert-butyl 2-((4-(7-methoxybenzofuran-2-yl)-7-methyl-2-oxo-2H-chromen-6-yl)oxy)acetate
tert-butyl 2-[4-(7-methoxybenzo[d]furan-2-yl)-7-methyl-2-oxochromen-6-yloxy]acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 589.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.6±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 117.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.33
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3525.11
ACD/KOC (pH 5.5): 12040.95
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3525.11
ACD/KOC (pH 7.4): 12040.95
Polar Surface Area: 84 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 346.5±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 6.52E-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):  0.2007
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.298E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -9.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0227
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1118  (months      )
   Biowin4 (Primary Survey Model) :   3.6082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7072
   Biowin6 (MITI Non-Linear Model):   0.3603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1086
 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):  8.69E-008 Pa (6.52E-010 mm Hg)
  Log Koa (Koawin est  ): 14.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  55.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.1649 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.801 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  5.891E+004
      Log Koc:  4.770 

 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 = 2.867 (BCF = 735.9)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.648E+008  hours   (1.103E+007 days)
    Half-Life from Model Lake : 2.888E+009  hours   (1.203E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0116          0.649        1000       
   Water     10.1            1.44e+003    1000       
   Soil      76.4            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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