ChemSpider 2D Image | Methyl 4-{2-amino-3-[(3-ethoxypropyl)carbamoyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl}benzoate | C24H25N5O4

Methyl 4-{2-amino-3-[(3-ethoxypropyl)carbamoyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl}benzoate

  • Molecular FormulaC24H25N5O4
  • Average mass447.486 Da
  • Monoisotopic mass447.190643 Da
  • ChemSpider ID1510871

More details:

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

4-{2-Amino-3-[(3-éthoxypropyl)carbamoyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-amino-3-[[(3-ethoxypropyl)amino]carbonyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl]-, methyl ester [ACD/Index Name]
Methyl 4-{2-amino-3-[(3-ethoxypropyl)carbamoyl]-1H-pyrrolo[2,3-b]quinoxalin-1-yl}benzoate [ACD/IUPAC Name]
Methyl-4-{2-amino-3-[(3-ethoxypropyl)carbamoyl]-1H-pyrrolo[2,3-b]chinoxalin-1-yl}benzoat [German] [ACD/IUPAC Name]
577791-18-5 [RN]
methyl 4-(2-amino-3-((3-ethoxypropyl)carbamoyl)-1H-pyrrolo[2,3-b]quinoxalin-1-yl)benzoate
methyl 4-{2-amino-3-[N-(3-ethoxypropyl)carbamoyl]pyrrolo[2,3-b]quinoxalinyl}benzoate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 632.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.1±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 122.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.20
    ACD/KOC (pH 5.5): 1427.23
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.26
    ACD/KOC (pH 7.4): 1427.74
    Polar Surface Area: 121 Å2
    Polarizability: 48.4±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 332.0±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-016  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  3.629
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1399.7 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 :   9.58E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.829E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -24.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3377
   Biowin2 (Non-Linear Model)     :   0.1288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1526  (months      )
   Biowin4 (Primary Survey Model) :   3.5184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0408
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9136
 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):  3.89E-011 Pa (2.92E-013 mm Hg)
  Log Koa (Koawin est  ): 26.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+004 
       Octanol/air (Koa) model:  3.78E+013 
   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 = 228.7181 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 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    :  1.961E+004
      Log Koc:  4.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.809E-002  L/mol-sec
  Kb Half-Life at pH 8:     210.612  days   
  Kb Half-Life at pH 7:       5.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.670 (BCF = 4.676)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.293E+023  hours   (5.387E+021 days)
    Half-Life from Model Lake :  1.41E+024  hours   (5.877E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       5.38e-013       1.12         1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement