ChemSpider 2D Image | 2-Amino-1-[3-(1H-imidazol-1-yl)propyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C20H23N7O2

2-Amino-1-[3-(1H-imidazol-1-yl)propyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC20H23N7O2
  • Average mass393.442 Da
  • Monoisotopic mass393.191315 Da
  • ChemSpider ID579810

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[3-(1H-imidazol-1-yl)propyl]-N-(2-methoxyethyl)- [ACD/Index Name]
2-Amino-1-[3-(1H-imidazol-1-yl)propyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-[3-(1H-imidazol-1-yl)propyl]-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[3-(1H-imidazol-1-yl)propyl]-N-(2-méthoxyéthyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-1-(3-imidazol-1-ylpropyl)-N-(2-methoxyethyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
881042-82-6 [RN]

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

MLS000083636 [DBID]
SMR000047744 [DBID]
ZINC02219080 [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: 755.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.0±3.0 kJ/mol
    Flash Point: 410.5±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 108.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 12.69
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.42
    ACD/KOC (pH 7.4): 187.61
    Polar Surface Area: 113 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 59.6±7.0 dyne/cm
    Molar Volume: 280.4±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  682.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-016  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  97.53
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43910 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.277E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -21.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1893
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1319  (months      )
   Biowin4 (Primary Survey Model) :   3.3674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1830
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8845
 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):  6.35E-011 Pa (4.76E-013 mm Hg)
  Log Koa (Koawin est  ): 21.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E+004 
       Octanol/air (Koa) model:  2E+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 = 266.4510 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.903 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    :  4444
      Log Koc:  3.648 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+020  hours   (5.099E+018 days)
    Half-Life from Model Lake : 1.335E+021  hours   (5.562E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       4.48e-010       0.963        1000       
   Water     47.3            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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