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ChemSpider 2D Image | 2-Amino-N-isobutyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C25H29N5O4

2-Amino-N-isobutyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID3045700

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-methylpropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
2-Amino-N-isobutyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-isobutyl-1-(3,4,5-trimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-isobutyl-1-(3,4,5-triméthoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
{2-amino-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxalin-3-yl}-N-(2-methylpropyl)carboxamide
2-Amino-1-(3,4,5-trimethoxy-benzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid isobutyl-amide
2-amino-N-(2-methylpropyl)-1-(3,4,5-trimethoxybenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
2-amino-N-(2-methylpropyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
577766-20-2 [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: 719.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.2±3.0 kJ/mol
    Flash Point: 389.2±32.9 °C
    Index of Refraction: 1.633
    Molar Refractivity: 126.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.77
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.28
    ACD/KOC (pH 5.5): 1980.46
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 283.59
    ACD/KOC (pH 7.4): 1982.62
    Polar Surface Area: 114 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 354.7±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) =  2.64
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  686.41  (Adapted Stein & Brown method)
        Melting Pt (deg C):  299.68  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.32E-016  (Modified Grain method)
        Subcooled liquid VP: 3.85E-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):  0.5306
           log Kow used: 2.64 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  8.9863 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.25E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.816E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.64  (KowWin est)
      Log Kaw used:  -21.292  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  23.932
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8990
       Biowin2 (Non-Linear Model)     :   0.9812
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8113  (months      )
       Biowin4 (Primary Survey Model) :   3.5074  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1179
       Biowin6 (MITI Non-Linear Model):   0.0020
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5932
     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):  5.13E-011 Pa (3.85E-013 mm Hg)
      Log Koa (Koawin est  ): 23.932
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.84E+004 
           Octanol/air (Koa) model:  2.1E+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 = 416.3537 E-12 cm3/molecule-sec
          Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.497 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    :  5.658E+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 = 1.331 (BCF = 21.44)
           log Kow used: 2.64 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.25E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.008E+020  hours   (4.202E+018 days)
        Half-Life from Model Lake :   1.1E+021  hours   (4.584E+019 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.56  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.46  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       3.59e-010       0.617        1000       
       Water     13.2            1.44e+003    1000       
       Soil      86.7            2.88e+003    1000       
       Sediment  0.149           1.3e+004     0          
         Persistence Time: 2.48e+003 hr
    
    
    
    
                        

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