ChemSpider 2D Image | 2-Amino-1-[(E)-(4-fluorobenzylidene)amino]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C21H19FN6O2

2-Amino-1-[(E)-(4-fluorobenzylidene)amino]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC21H19FN6O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271724

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[[(1E)-(4-fluorophenyl)methylene]amino]-N-(2-methoxyethyl)- [ACD/Index Name]
2-Amino-1-[(E)-(4-fluorbenzyliden)amino]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-[(E)-(4-fluorobenzylidene)amino]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[(E)-(4-fluorobenzylidène)amino]-N-(2-méthoxyéthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-Amino-1-{[(E)-(4-fluorophenyl)methylene]amino}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
(E)-2-amino-1-((4-fluorobenzylidene)amino)-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
{1-[(1E)-2-(4-fluorophenyl)-1-azavinyl]-2-aminopyrrolo[2,3-b]quinoxalin-3-yl}-N-(2-methoxyethyl)carboxamide
2-amino-1-[(E)-(4-fluorophenyl)methylideneamino]-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-amino-1-{[(E)-(4-fluorophenyl)methylidene]amino}-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
840457-00-3 [RN]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-014  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  65.82
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7803.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -21.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6269
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6963  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3539
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0248
 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):  1.05E-009 Pa (7.88E-012 mm Hg)
  Log Koa (Koawin est  ): 21.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+003 
       Octanol/air (Koa) model:  1.29E+009 
   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 = 231.6194 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 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    :  6.64E+004
      Log Koc:  4.822 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.212E+019  hours   (2.588E+018 days)
    Half-Life from Model Lake : 6.777E+020  hours   (2.824E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.62e-011       1.11         1000       
   Water     50.9            4.32e+003    1000       
   Soil      49              8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement