ChemSpider 2D Image | 2-{[2-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-N-(2-methoxyethyl)acetamide | C22H23NO7

2-{[2-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-N-(2-methoxyethyl)acetamide

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID4994360

More details:






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

2-{[2-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-N-(2-methoxyethyl)acetamid [German] [ACD/IUPAC Name]
2-{[2-(3,4-Dimethoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-N-(2-methoxyethyl)acetamide [ACD/IUPAC Name]
2-{[2-(3,4-Diméthoxyphényl)-4-oxo-4H-chromén-3-yl]oxy}-N-(2-méthoxyéthyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[[2-(3,4-dimethoxyphenyl)-4-oxo-4H-1-benzopyran-3-yl]oxy]-N-(2-methoxyethyl)- [ACD/Index Name]
2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl]oxy-N-(2-methoxyethyl)acetamide
2-[2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yloxy]-N-(2-methoxyethyl)acetamide

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

ASN 12978829 [DBID]
ZINC04939501 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.0±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 107.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.64
ACD/KOC (pH 5.5): 249.11
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.64
ACD/KOC (pH 7.4): 249.11
Polar Surface Area: 92 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 318.1±5.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-013  (Modified Grain method)
    Subcooled liquid VP: 1.87E-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):  274.9
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  439.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.245E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -15.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4687
   Biowin2 (Non-Linear Model)     :   0.3235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0172  (months      )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5222
   Biowin6 (MITI Non-Linear Model):   0.1482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9329
 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):  2.49E-008 Pa (1.87E-010 mm Hg)
  Log Koa (Koawin est  ): 17.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  120 
       Octanol/air (Koa) model:  2.65E+004 
   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 = 119.8134 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.500000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Min
   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    :  239.7
      Log Koc:  2.380 

 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 = -0.671 (BCF = 0.2131)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.903E+014  hours   (1.626E+013 days)
    Half-Life from Model Lake : 4.258E+015  hours   (1.774E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.55e-007       0.421        1000       
   Water     41.5            1.44e+003    1000       
   Soil      58.4            2.88e+003    1000       
   Sediment  0.0916          1.3e+004     0          
     Persistence Time: 1.32e+003 hr




                    

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