ChemSpider 2D Image | 2-Amino-N-(3-methylbutyl)-1-(3-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C23H25N5O

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

  • Molecular FormulaC23H25N5O
  • Average mass387.478 Da
  • Monoisotopic mass387.205902 Da
  • ChemSpider ID1511606

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-(3-methylbutyl)-1-(3-methylphenyl)- [ACD/Index Name]
2-Amino-N-(3-methylbutyl)-1-(3-methylphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-(3-methylbutyl)-1-(3-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-(3-méthylbutyl)-1-(3-méthylphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
[2-amino-1-(3-methylphenyl)pyrrolo[3,2-b]quinoxalin-3-yl]-N-(3-methylbutyl)carboxamide
2-amino-N-(3-methylbutyl)-1-(3-methylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
2-amino-N-isopentyl-1-(3-methylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
585552-27-8 [RN]
AC1M02SX
AGN-PC-0KAXJO
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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: 571.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.3±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 113.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 959.35
    ACD/KOC (pH 5.5): 4742.22
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 960.25
    ACD/KOC (pH 7.4): 4746.66
    Polar Surface Area: 86 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 305.0±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-014  (Modified Grain method)
    Subcooled liquid VP: 9.41E-012 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):  0.2068
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.043E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -20.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5941
   Biowin2 (Non-Linear Model)     :   0.2437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0789  (months      )
   Biowin4 (Primary Survey Model) :   3.3172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3155
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4178
 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):  1.25E-009 Pa (9.41E-012 mm Hg)
  Log Koa (Koawin est  ): 23.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+003 
       Octanol/air (Koa) model:  1.51E+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 = 223.3230 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   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    :  5.661E+005
      Log Koc:  5.753 

 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 = 2.129 (BCF = 134.6)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.196E+018  hours   (2.582E+017 days)
    Half-Life from Model Lake :  6.76E+019  hours   (2.816E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       1.63e-010       1.15         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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