ChemSpider 2D Image | 2-Ethylbutyl 2-amino-1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C21H28N4O3

2-Ethylbutyl 2-amino-1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC21H28N4O3
  • Average mass384.472 Da
  • Monoisotopic mass384.216156 Da
  • ChemSpider ID3051306

More details:

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-(3-methoxypropyl)-, 2-ethylbutyl ester [ACD/Index Name]
2-Amino-1-(3-méthoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de 2-éthylbutyle [French] [ACD/IUPAC Name]
2-Ethylbutyl 2-amino-1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
2-Ethylbutyl-2-amino-1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-(3-methoxy-propyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid 2-ethyl-butyl ester
2-ethylbutyl 2-amino-1-(3-methoxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
577760-94-2 [RN]

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

ZINC05047329 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 570.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.6±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2504.90
    ACD/KOC (pH 5.5): 9421.94
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2511.10
    ACD/KOC (pH 7.4): 9445.27
    Polar Surface Area: 92 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 309.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-011  (Modified Grain method)
    Subcooled liquid VP: 4.39E-009 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):  0.5047
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.21 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 :   1.94E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.977E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -14.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1576
   Biowin2 (Non-Linear Model)     :   0.0239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0357
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1575
 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):  5.85E-007 Pa (4.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13 
       Octanol/air (Koa) model:  5.38E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9128 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.073E+004
      Log Koc:  4.317 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.058E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.067  years  
  Kb Half-Life at pH 7:      10.671  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.796 (BCF = 62.59)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.918E+012  hours   (2.466E+011 days)
    Half-Life from Model Lake : 6.456E+013  hours   (2.69E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       4.44e-007       2.07         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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