ChemSpider 2D Image | N-Allyl-2-amino-1-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C20H24N6O2

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

  • Molecular FormulaC20H24N6O2
  • Average mass380.444 Da
  • Monoisotopic mass380.196075 Da
  • ChemSpider ID1470406

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[2-(4-morpholinyl)ethyl]-N-2-propen-1-yl- [ACD/Index Name]
2-amino-1-[2-(4-morpholinyl)ethyl]-N-prop-2-enyl-3-pyrrolo[3,2-b]quinoxalinecarboxamide
N-Allyl-2-amino-1-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
N-Allyl-2-amino-1-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
N-Allyl-2-amino-1-[2-(4-morpholinyl)éthyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
N-Allyl-2-amino-1-[2-(morpholin-4-yl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-Amino-1-(2-morpholin-4-yl-ethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid allylamide
2-amino-1-(2-morpholin-4-ylethyl)-N-prop-2-enylpyrrolo[3,2-b]quinoxaline-3-carboxamide
2-amino-1-[2-(morpholin-4-yl)ethyl]-N-(prop-2-en-1-yl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
376602-75-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000595301 [DBID]
SMR000149824 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 676.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.3±3.0 kJ/mol
    Flash Point: 363.0±31.5 °C
    Index of Refraction: 1.691
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.65
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 7.12
    ACD/KOC (pH 5.5): 121.62
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.14
    ACD/KOC (pH 7.4): 207.33
    Polar Surface Area: 98 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 57.5±7.0 dyne/cm
    Molar Volume: 275.8±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.12E-011 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):  10.88
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9618e+005 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 :   1.89E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -22.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0098
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9058  (months      )
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2555
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3461
 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):  2.83E-009 Pa (2.12E-011 mm Hg)
  Log Koa (Koawin est  ): 22.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+003 
       Octanol/air (Koa) model:  4.81E+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 = 388.2813 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.834 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  9425
      Log Koc:  3.974 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.042E+020  hours   (2.518E+019 days)
    Half-Life from Model Lake : 6.592E+021  hours   (2.746E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.7e-012        0.643        1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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