ChemSpider 2D Image | 2-Amino-N-isobutyl-1-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C23H26N6O3S

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

  • Molecular FormulaC23H26N6O3S
  • Average mass466.556 Da
  • Monoisotopic mass466.178711 Da
  • ChemSpider ID1452330

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-1-[2-[4-(aminosulfonyl)phenyl]ethyl]-N-(2-methylpropyl)- [ACD/Index Name]
2-Amino-N-isobutyl-1-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-isobutyl-1-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-isobutyl-1-[2-(4-sulfamoylphényl)éthyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
{2-amino-1-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[3,2-b]quinoxalin-3-yl}-N-(2-methylpropyl)carboxamide
2-Amino-1-[2-(4-sulfamoyl-phenyl)-ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid isobutyl-amide
2-amino-N-(2-methylpropyl)-1-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-N-(2-methylpropyl)-1-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
836640-10-9 [RN]
AC1LYNVA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02251698 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 125.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.57
    ACD/KOC (pH 5.5): 383.33
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.57
    ACD/KOC (pH 7.4): 383.24
    Polar Surface Area: 154 Å2
    Polarizability: 49.8±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 322.7±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-018  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  1.796
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -21.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5565
   Biowin2 (Non-Linear Model)     :   0.0949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9041  (months      )
   Biowin4 (Primary Survey Model) :   3.2031  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6479
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1679
 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):  1.87E-012 Pa (1.4E-014 mm Hg)
  Log Koa (Koawin est  ): 23.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+006 
       Octanol/air (Koa) model:  9.59E+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 = 216.2644 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  5.673E+005
      Log Koc:  5.754 

 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 = 0.836 (BCF = 6.861)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.02E+020  hours   (8.417E+018 days)
    Half-Life from Model Lake : 2.204E+021  hours   (9.183E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       7.63e-009       1.19         1000       
   Water     23.2            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

    Click to predict properties on the Chemicalize site


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