ChemSpider 2D Image | Propyl 4-[2-amino-3-(heptylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]benzoate | C28H33N5O3

Propyl 4-[2-amino-3-(heptylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]benzoate

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID3024231

More details:






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

4-[2-Amino-3-(heptylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]benzoate de propyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-amino-3-[(heptylamino)carbonyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl]-, propyl ester [ACD/Index Name]
Propyl 4-[2-amino-3-(heptylcarbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl]benzoate [ACD/IUPAC Name]
Propyl-4-[2-amino-3-(heptylcarbamoyl)-1H-pyrrolo[2,3-b]chinoxalin-1-yl]benzoat [German] [ACD/IUPAC Name]
843629-82-3 [RN]
AC1MXVJJ
AGN-PC-0L073V
AKOS005571128
MCULE-1094154976
MolPort-002-599-042
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 646.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±3.0 kJ/mol
    Flash Point: 344.6±31.5 °C
    Index of Refraction: 1.633
    Molar Refractivity: 139.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 6.86
    ACD/BCF (pH 5.5): 96328.04
    ACD/KOC (pH 5.5): 128496.98
    ACD/LogD (pH 7.4): 6.86
    ACD/BCF (pH 7.4): 96370.25
    ACD/KOC (pH 7.4): 128553.28
    Polar Surface Area: 112 Å2
    Polarizability: 55.2±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 389.7±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) =  5.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  725.28  (Adapted Stein & Brown method)
        Melting Pt (deg C):  317.83  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.77E-017  (Modified Grain method)
        Subcooled liquid VP: 3.5E-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):  0.003583
           log Kow used: 5.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.57627 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.37E-024  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.169E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.00  (KowWin est)
      Log Kaw used:  -21.861  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  26.861
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7744
       Biowin2 (Non-Linear Model)     :   0.9423
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3710  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0361
       Biowin6 (MITI Non-Linear Model):   0.0066
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8702
     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):  4.67E-012 Pa (3.5E-014 mm Hg)
      Log Koa (Koawin est  ): 26.861
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.43E+005 
           Octanol/air (Koa) model:  1.78E+014 
       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 = 221.4277 E-12 cm3/molecule-sec
          Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.580 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    :  2.261E+006
          Log Koc:  6.354 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.053E-002  L/mol-sec
      Kb Half-Life at pH 8:     262.774  days   
      Kb Half-Life at pH 7:       7.194  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.150 (BCF = 141.3)
           log Kow used: 5.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.37E-024 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.836E+020  hours   (1.598E+019 days)
        Half-Life from Model Lake : 4.185E+021  hours   (1.744E+020 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.70  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.02  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       1.32e-009       1.16         1000       
       Water     8.14            900          1000       
       Soil      73.2            1.8e+003     1000       
       Sediment  18.6            8.1e+003     0          
         Persistence Time: 2.24e+003 hr
    
    
    
    
                        

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