ChemSpider 2D Image | 2-Amino-N-cyclopentyl-1-[2-(3,4-diethoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C28H33N5O3

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

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID2984126

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-cyclopentyl-1-[2-(3,4-diethoxyphenyl)ethyl]- [ACD/Index Name]
2-Amino-N-cyclopentyl-1-[2-(3,4-diethoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-cyclopentyl-1-[2-(3,4-diethoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-cyclopentyl-1-[2-(3,4-diéthoxyphényl)éthyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
{2-amino-1-[2-(3,4-diethoxyphenyl)ethyl]pyrrolo[2,3-b]quinoxalin-3-yl}-N-cyclopentylcarboxamide
2-Amino-1-[2-(3,4-diethoxy-phenyl)-ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid cyclopentylamide
2-amino-N-cyclopentyl-1-[2-(3,4-diethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
836646-75-4 [RN]
AC1MWTH1
AGN-PC-0KZLLT
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 746.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.8±3.0 kJ/mol
    Flash Point: 405.2±32.9 °C
    Index of Refraction: 1.662
    Molar Refractivity: 137.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1210.06
    ACD/KOC (pH 5.5): 5598.03
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1212.32
    ACD/KOC (pH 7.4): 5608.50
    Polar Surface Area: 104 Å2
    Polarizability: 54.4±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 370.4±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  720.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-017  (Modified Grain method)
    Subcooled liquid VP: 4.77E-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):  0.007507
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35328 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -19.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7414  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1368
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9652
 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):  6.36E-012 Pa (4.77E-014 mm Hg)
  Log Koa (Koawin est  ): 24.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+005 
       Octanol/air (Koa) model:  8.69E+011 
   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 = 277.6844 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.733 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    :  5.01E+005
      Log Koc:  5.700 

 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 = 2.860 (BCF = 725.1)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+018  hours   (1.87E+017 days)
    Half-Life from Model Lake : 4.897E+019  hours   (2.04E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       2.1e-008        0.924        1000       
   Water     3.44            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  6.99            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

    Click to predict properties on the Chemicalize site


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