ChemSpider 2D Image | 2-Amino-N-butyl-1-[(E)-(4-isopropylbenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C25H28N6O

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

  • Molecular FormulaC25H28N6O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271339

  • 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-butyl-1-[[(1E)-[4-(1-methylethyl)phenyl]methylene]amino]- [ACD/Index Name]
2-Amino-N-butyl-1-[(E)-(4-isopropylbenzyliden)amino]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-butyl-1-[(E)-(4-isopropylbenzylidene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-butyl-1-[(E)-(4-isopropylbenzylidène)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-Amino-N-butyl-1-{[(E)-(4-isopropylphenyl)methylene]amino}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
(1-{(1E)-2-[4-(methylethyl)phenyl]-1-azavinyl}-2-aminopyrrolo[2,3-b]quinoxalin-3-yl)-N-butylcarboxamide
2-Amino-1-[(4-isopropyl-benzylidene)-amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid butylamide
2-amino-N-butyl-1-({(E)-[4-(propan-2-yl)phenyl]methylidene}amino)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-N-butyl-1-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
799830-11-8 [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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  0.1305
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -18.710  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6830
   Biowin2 (Non-Linear Model)     :   0.5321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3981
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2998
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 22.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  5.13E+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 = 222.7206 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.576 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    :  3.721E+006
      Log Koc:  6.571 

 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 = 2.079 (BCF = 120.1)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+017  hours   (1.059E+016 days)
    Half-Life from Model Lake : 2.772E+018  hours   (1.155E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       5.3e-008        1.15         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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