ChemSpider 2D Image | {7-[(Ethoxycarbonyl)amino]-2-oxo-2H-chromen-4-yl}methyl (6-methoxy-1-benzofuran-3-yl)acetate | C24H21NO8

{7-[(Ethoxycarbonyl)amino]-2-oxo-2H-chromen-4-yl}methyl (6-methoxy-1-benzofuran-3-yl)acetate

  • Molecular FormulaC24H21NO8
  • Average mass451.425 Da
  • Monoisotopic mass451.126709 Da
  • ChemSpider ID1885740

More details:

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

(6-Méthoxy-1-benzofuran-3-yl)acétate de {7-[(éthoxycarbonyl)amino]-2-oxo-2H-chromén-4-yl}méthyle [French] [ACD/IUPAC Name]
{7-[(Ethoxycarbonyl)amino]-2-oxo-2H-chromen-4-yl}methyl (6-methoxy-1-benzofuran-3-yl)acetate [ACD/IUPAC Name]
{7-[(Ethoxycarbonyl)amino]-2-oxo-2H-chromen-4-yl}methyl-(6-methoxy-1-benzofuran-3-yl)acetat [German] [ACD/IUPAC Name]
3-Benzofuranacetic acid, 6-methoxy-, [7-[(ethoxycarbonyl)amino]-2-oxo-2H-1-benzopyran-4-yl]methyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 593.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.9±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 436.16
ACD/KOC (pH 5.5): 2698.14
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 436.16
ACD/KOC (pH 7.4): 2698.11
Polar Surface Area: 113 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 330.2±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  0.3893
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -14.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1471
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8566  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3160
   Biowin6 (MITI Non-Linear Model):   0.0971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3873
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 18.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  1.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.7220 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  1.115E+004
      Log Koc:  4.047 

 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 = 2.522 (BCF = 332.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.917E+013  hours   (7.987E+011 days)
    Half-Life from Model Lake : 2.091E+014  hours   (8.713E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       3.33e-006       0.719        1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.83            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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