ChemSpider 2D Image | 2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(3-methoxybenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C27H24N6O2

2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(3-methoxybenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC27H24N6O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271929

  • 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-N-(3,5-dimethylphenyl)-1-[[(1E)-(3-methoxyphenyl)methylene]amino]- [ACD/Index Name]
2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(3-methoxybenzyliden)amino]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(3,5-dimethylphenyl)-1-[(E)-(3-methoxybenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(3,5-diméthylphényl)-1-[(E)-(3-méthoxybenzylidène)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
{1-[(1E)-2-(3-methoxyphenyl)-1-azavinyl]-2-aminopyrrolo[2,3-b]quinoxalin-3-yl}-N-(3,5-dimethylphenyl)carboxamide
2-Amino-1-[(3-methoxy-benzylidene)-amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid (3,5-dimethyl-phenyl)-amide
2-amino-N-(3,5-dimethylphenyl)-1-[(E)-(3-methoxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-Amino-N-(3,5-dimethylphenyl)-1-{[(E)-(3-methoxyphenyl)methylene]amino}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-N-(3,5-dimethylphenyl)-1-{[(E)-(3-methoxyphenyl)methylidene]amino}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
840512-36-9 [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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-017  (Modified Grain method)
    Subcooled liquid VP: 3.82E-014 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):  0.07122
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025072 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]:  1.691E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -21.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7440
   Biowin2 (Non-Linear Model)     :   0.6455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7756  (months      )
   Biowin4 (Primary Survey Model) :   3.2146  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3417
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6714
 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):  5.09E-012 Pa (3.82E-014 mm Hg)
  Log Koa (Koawin est  ): 24.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E+005 
       Octanol/air (Koa) model:  1.41E+012 
   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 = 338.6805 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.739 Min
   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    :  1.088E+006
      Log Koc:  6.036 

 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 = 2.112 (BCF = 129.4)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.642E+019  hours   (2.767E+018 days)
    Half-Life from Model Lake : 7.245E+020  hours   (3.019E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       5.34e-009       0.758        1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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