ChemSpider 2D Image | 2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C28H27N5O3

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

  • Molecular FormulaC28H27N5O3
  • Average mass481.546 Da
  • Monoisotopic mass481.211395 Da
  • ChemSpider ID1476263

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)- [ACD/Index Name]
2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-[2-(3,4-diméthoxyphényl)éthyl]-1-(3-méthylphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
380891-54-3 [RN]
AC1LZGMD
AGN-PC-0KABMK
AKOS001060856
MCULE-3313411685
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 681.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.0±3.0 kJ/mol
    Flash Point: 366.1±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 137.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 525.11
    ACD/KOC (pH 5.5): 3080.76
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 525.52
    ACD/KOC (pH 7.4): 3083.15
    Polar Surface Area: 104 Å2
    Polarizability: 54.3±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 369.6±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-018  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.05825
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -24.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8678
   Biowin2 (Non-Linear Model)     :   0.9312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6799  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2672  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2347
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3300
 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):  2.15E-012 Pa (1.61E-014 mm Hg)
  Log Koa (Koawin est  ): 27.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E+006 
       Octanol/air (Koa) model:  1.14E+015 
   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 = 268.2182 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.712 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    :  2.239E+006
      Log Koc:  6.350 

 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 = 2.093 (BCF = 123.9)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.71E+022  hours   (2.379E+021 days)
    Half-Life from Model Lake : 6.229E+023  hours   (2.596E+022 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       5.78e-012       0.957        1000       
   Water     4.54            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.71            3.89e+004    0          
     Persistence Time: 7.75e+003 hr

    Click to predict properties on the Chemicalize site


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