ChemSpider 2D Image | 3-[(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)-2-pyrazinecarboxamide | C22H20N4O6

3-[(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)-2-pyrazinecarboxamide

  • Molecular FormulaC22H20N4O6
  • Average mass436.417 Da
  • Monoisotopic mass436.138275 Da
  • ChemSpider ID2520894

More details:

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

2-Pyrazinecarboxamide, 3-[(1,3-dihydro-4,5-dimethoxy-3-oxo-1-isobenzofuranyl)amino]-N-(4-methoxyphenyl)- [ACD/Index Name]
3-[(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-[(4,5-Dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-[(4,5-Diméthoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)amino]-N-(4-méthoxyphényl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
3-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-N-(4-methoxyphenyl)pyrazine-2-carboxamide
400782-94-7 [RN]
AC1MN4JQ
AGN-PC-052B3S
MCULE-2832113762
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 629.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.6±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.49
    ACD/BCF (pH 5.5): 46.07
    ACD/KOC (pH 5.5): 539.87
    ACD/LogD (pH 7.4): 2.49
    ACD/BCF (pH 7.4): 45.88
    ACD/KOC (pH 7.4): 537.65
    Polar Surface Area: 121 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 69.6±3.0 dyne/cm
    Molar Volume: 308.3±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-015  (Modified Grain method)
    Subcooled liquid VP: 1.91E-012 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):  0.9862
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.368E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -19.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0861
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0114  (months      )
   Biowin4 (Primary Survey Model) :   3.7754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3694
   Biowin6 (MITI Non-Linear Model):   0.0619
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2728
 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):  2.55E-010 Pa (1.91E-012 mm Hg)
  Log Koa (Koawin est  ): 23.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E+004 
       Octanol/air (Koa) model:  1.08E+011 
   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 =  77.0290 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1698
      Log Koc:  3.230 

 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 = 2.244 (BCF = 175.2)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+018  hours   (1.392E+017 days)
    Half-Life from Model Lake : 3.646E+019  hours   (1.519E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       1.68e-009       3.33         1000       
   Water     8.72            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

    Click to predict properties on the Chemicalize site


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