ChemSpider 2D Image | 2-Amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(4-pyridinylmethylene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C26H23N7O2

2-Amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(4-pyridinylmethylene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC26H23N7O2
  • Average mass465.507 Da
  • Monoisotopic mass465.191315 Da
  • ChemSpider ID1453850

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(4-pyridinylmethylene)amino]- [ACD/Index Name]
2-Amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(4-pyridinylmethylen)amino]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-[2-(4-methoxyphenyl)ethyl]-1-[(4-pyridinylmethylene)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-[2-(4-méthoxyphényl)éthyl]-1-[(4-pyridinylméthylène)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 132.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.70
ACD/KOC (pH 5.5): 860.92
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 89.40
ACD/KOC (pH 7.4): 867.65
Polar Surface Area: 120 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 342.1±7.0 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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-017  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  56.48
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -24.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5343
   Biowin2 (Non-Linear Model)     :   0.1638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6341  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4591
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4780
 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):  3.64E-012 Pa (2.73E-014 mm Hg)
  Log Koa (Koawin est  ): 26.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+005 
       Octanol/air (Koa) model:  4.06E+013 
   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 = 241.2051 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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    :  6.341E+006
      Log Koc:  6.802 

 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 = 0.664 (BCF = 4.615)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.452E+023  hours   (6.05E+021 days)
    Half-Life from Model Lake : 1.584E+024  hours   (6.6E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.03e-012       1.06         1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

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