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, version: 14.00

    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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