ChemSpider 2D Image | 2-Amino-N-[2-(4-morpholinyl)ethyl]-1-pentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C22H30N6O2

2-Amino-N-[2-(4-morpholinyl)ethyl]-1-pentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC22H30N6O2
  • Average mass410.513 Da
  • Monoisotopic mass410.243011 Da
  • ChemSpider ID1473833

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-morpholinyl)ethyl]-1-pentyl- [ACD/Index Name]
2-Amino-N-[2-(4-morpholinyl)ethyl]-1-pentyl-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-[2-(4-morpholinyl)ethyl]-1-pentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-[2-(4-morpholinyl)éthyl]-1-pentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-N-[2-(morpholin-4-yl)ethyl]-1-pentyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-N-(2-morpholin-4-ylethyl)-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxamide
375827-96-6 [RN]

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

MLS000054180 [DBID]
SMR000062013 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 684.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 367.6±31.5 °C
    Index of Refraction: 1.668
    Molar Refractivity: 114.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.56
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 14.01
    ACD/KOC (pH 5.5): 117.19
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 134.07
    ACD/KOC (pH 7.4): 1121.94
    Polar Surface Area: 98 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 307.9±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-015  (Modified Grain method)
    Subcooled liquid VP: 4.93E-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):  16.05
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.507E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -21.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0843
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1377  (months      )
   Biowin4 (Primary Survey Model) :   3.3238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2149
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4448
 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):  6.57E-010 Pa (4.93E-012 mm Hg)
  Log Koa (Koawin est  ): 23.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E+003 
       Octanol/air (Koa) model:  2.62E+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 = 367.0042 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.984 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    :  3.206E+004
      Log Koc:  4.506 

 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 = 0.296 (BCF = 1.979)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.66E+020  hours   (1.108E+019 days)
    Half-Life from Model Lake : 2.902E+021  hours   (1.209E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.59e-011       0.699        1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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