ChemSpider 2D Image | Methyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}propanoate | C22H18O7

Methyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}propanoate

  • Molecular FormulaC22H18O7
  • Average mass394.374 Da
  • Monoisotopic mass394.105255 Da
  • ChemSpider ID18437655

More details:

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

2-{[4-(7-Méthoxy-1-benzofuran-2-yl)-2-oxo-2H-chromén-6-yl]oxy}propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}propanoate [ACD/IUPAC Name]
Methyl-2-{[4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-2H-chromen-6-yl]oxy}propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[[4-(7-methoxy-2-benzofuranyl)-2-oxo-2H-1-benzopyran-6-yl]oxy]-, methyl ester [ACD/Index Name]
2-[4-(7-Methoxy-benzofuran-2-yl)-2-oxo-2H-chromen-6-yloxy]-propionic acid methyl ester
898447-51-3 [RN]
methyl 2-((4-(7-methoxybenzofuran-2-yl)-2-oxo-2H-chromen-6-yl)oxy)propanoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 299.6±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 526.58
ACD/KOC (pH 5.5): 3087.65
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 526.58
ACD/KOC (pH 7.4): 3087.65
Polar Surface Area: 84 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 297.6±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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-011  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  6.902
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.932E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1720
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6311
   Biowin6 (MITI Non-Linear Model):   0.3790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3897
 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):  5.2E-007 Pa (3.9E-009 mm Hg)
  Log Koa (Koawin est  ): 13.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77 
       Octanol/air (Koa) model:  3.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.4604 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.810 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.447E+004
      Log Koc:  4.161 

 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 = 1.718 (BCF = 52.24)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.906E+008  hours   (2.044E+007 days)
    Half-Life from Model Lake : 5.352E+009  hours   (2.23E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       0.00508         0.652        1000       
   Water     13.5            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.422           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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