ChemSpider 2D Image | 2-Amino-1-[3-(4-morpholinyl)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile | C18H20N6O

2-Amino-1-[3-(4-morpholinyl)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID572367

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carbonitrile, 2-amino-1-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
2-Amino-1-[3-(4-morpholinyl)propyl]-1H-pyrrolo[2,3-b]chinoxalin-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-1-[3-(4-morpholinyl)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [ACD/IUPAC Name]
2-Amino-1-[3-(4-morpholinyl)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-1-[3-(morpholin-4-yl)propyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carbonitrile
2-AMINO-1-(3-(4-MORPHOLINYL)PROPYL)-1H-PYRROLO(2,3-B)QUINOXALINE-3-CARBONITRILE
2-amino-1-(3-morpholin-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
371938-81-7 [RN]

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

MLS000079886 [DBID]
SMR000039272 [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: 629.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.1±3.0 kJ/mol
    Flash Point: 334.3±31.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 94.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.04
    ACD/KOC (pH 5.5): 16.16
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.18
    ACD/KOC (pH 7.4): 220.78
    Polar Surface Area: 93 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 239.3±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-011  (Modified Grain method)
    Subcooled liquid VP: 3.09E-009 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):  799.7
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79227 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 :   2.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -18.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1080
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9750  (months      )
   Biowin4 (Primary Survey Model) :   2.8911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1980
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5576
 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):  4.12E-007 Pa (3.09E-009 mm Hg)
  Log Koa (Koawin est  ): 18.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.28 
       Octanol/air (Koa) model:  1.51E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.8998 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6701
      Log Koc:  3.826 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.264E+016  hours   (2.193E+015 days)
    Half-Life from Model Lake : 5.742E+017  hours   (2.393E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.91e-011       1.21         1000       
   Water     46              1.44e+003    1000       
   Soil      53.9            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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