ChemSpider 2D Image | Ethyl [3-(1-benzofuran-2-yl)-6-butyl-4-oxo-4H-chromen-7-yl]acetate | C25H24O5

Ethyl [3-(1-benzofuran-2-yl)-6-butyl-4-oxo-4H-chromen-7-yl]acetate

  • Molecular FormulaC25H24O5
  • Average mass404.455 Da
  • Monoisotopic mass404.162384 Da
  • ChemSpider ID1746448

More details:

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

[3-(1-Benzofuran-2-yl)-6-butyl-4-oxo-4H-chromén-7-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-7-acetic acid, 3-(2-benzofuranyl)-6-butyl-4-oxo-, ethyl ester [ACD/Index Name]
Ethyl [3-(1-benzofuran-2-yl)-6-butyl-4-oxo-4H-chromen-7-yl]acetate [ACD/IUPAC Name]
Ethyl-[3-(1-benzofuran-2-yl)-6-butyl-4-oxo-4H-chromen-7-yl]acetat [German] [ACD/IUPAC Name]
ETHYL 2-[3-(1-BENZOFURAN-2-YL)-6-BUTYL-4-OXO-4H-CHROMEN-7-YL]ACETATE
ETHYL 2-[3-(1-BENZOFURAN-2-YL)-6-BUTYL-4-OXOCHROMEN-7-YL]ACETATE

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

ZINC03219109 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 555.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 289.6±30.1 °C
Index of Refraction: 1.603
Molar Refractivity: 113.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9518.55
ACD/KOC (pH 5.5): 24516.08
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9518.55
ACD/KOC (pH 7.4): 24516.08
Polar Surface Area: 66 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 331.3±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-011  (Modified Grain method)
    Subcooled liquid VP: 4.86E-009 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):  0.005975
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00080425 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.993E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -8.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0857
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5136  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2670
   Biowin6 (MITI Non-Linear Model):   0.0691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5900
 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):  6.48E-007 Pa (4.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63 
       Octanol/air (Koa) model:  845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9252 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.539E+005
      Log Koc:  5.187 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.583 (BCF = 3829)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.714E+007  hours   (1.548E+006 days)
    Half-Life from Model Lake : 4.052E+008  hours   (1.688E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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          1.23         1000       
   Water     2.27            900          1000       
   Soil      35.1            1.8e+003     1000       
   Sediment  62.6            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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