ChemSpider 2D Image | Methyl 4-[(E)-{[2-amino-3-(pentylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]imino}methyl]benzoate | C25H26N6O3

Methyl 4-[(E)-{[2-amino-3-(pentylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]imino}methyl]benzoate

  • Molecular FormulaC25H26N6O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271449

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{[2-Amino-3-(pentylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]imino}méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[[2-amino-3-[(pentylamino)carbonyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl]imino]methyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(E)-{[2-amino-3-(pentylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]imino}methyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(E)-{[2-amino-3-(pentylcarbamoyl)-1H-pyrrolo[2,3-b]chinoxalin-1-yl]imino}methyl]benzoat [German] [ACD/IUPAC Name]
835908-03-7 [RN]
methyl 4-[(E)-[2-amino-3-(pentylcarbamoyl)pyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]benzoate
methyl 4-{(1E)-2-[2-amino-3-(N-pentylcarbamoyl)pyrrolo[2,3-b]quinoxalinyl]-2-azavinyl}benzoate

    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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-016  (Modified Grain method)
    Subcooled liquid VP: 1.65E-013 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):  0.7787
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.065E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -21.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7883
   Biowin2 (Non-Linear Model)     :   0.9610
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7813  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0848
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9410
 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):  2.2E-011 Pa (1.65E-013 mm Hg)
  Log Koa (Koawin est  ): 23.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  8.63E+010 
   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 = 217.9962 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 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    :  6.511E+005
      Log Koc:  5.814 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.936E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.135  years  
  Kb Half-Life at pH 7:      11.347  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.210 (BCF = 16.2)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.97E+019  hours   (2.487E+018 days)
    Half-Life from Model Lake : 6.513E+020  hours   (2.714E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       2.23e-009       1.18         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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