ChemSpider 2D Image | 2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C26H31N5O3

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

  • Molecular FormulaC26H31N5O3
  • Average mass461.556 Da
  • Monoisotopic mass461.242676 Da
  • ChemSpider ID1515394

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)- [ACD/Index Name]
2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-1-[2-(3,4-diméthoxyphényl)éthyl]-N-(3-méthylbutyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
{2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-3-yl}-N-(3-methylbutyl)carboxamide
2-amino-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylbutyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
841210-85-3 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 711.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±3.0 kJ/mol
    Flash Point: 384.1±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 130.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.04
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 851.22
    ACD/KOC (pH 5.5): 4351.93
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 852.87
    ACD/KOC (pH 7.4): 4360.36
    Polar Surface Area: 104 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 365.1±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-016  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  0.06082
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.425E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -19.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8227
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7989  (months      )
   Biowin4 (Primary Survey Model) :   3.3646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2006
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8495
 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):  5.28E-011 Pa (3.96E-013 mm Hg)
  Log Koa (Koawin est  ): 23.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.68E+004 
       Octanol/air (Koa) model:  9.1E+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 = 264.5219 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.113 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    :  6.024E+005
      Log Koc:  5.780 

 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 = 2.191 (BCF = 155.1)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.39E+018  hours   (1.413E+017 days)
    Half-Life from Model Lake : 3.699E+019  hours   (1.541E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       8.91e-009       0.971        1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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