ChemSpider 2D Image | MFCD02363307 | C21H20N4O3

MFCD02363307

  • Molecular FormulaC21H20N4O3
  • Average mass376.409 Da
  • Monoisotopic mass376.153534 Da
  • ChemSpider ID855345

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-(4-ethoxyphenyl)-, ethyl ester [ACD/Index Name]
2-Amino-1-(4-éthoxyphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 2-AMINO-1-(4-ETHOXYPHENYL)-1H-PYRROLO(2,3-B)QUINOXALINE-3-CARBOXYLATE
Ethyl 2-amino-1-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-1-(4-ethoxyphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
MFCD02363307
30119-35-8 [RN]
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[2,3-b]quinoxaline-3-carboxylate
ethyl 2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

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

ZINC00636065 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.5±3.0 kJ/mol
    Flash Point: 274.0±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 104.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 998.87
    ACD/KOC (pH 5.5): 4880.83
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 1000.11
    ACD/KOC (pH 7.4): 4886.90
    Polar Surface Area: 92 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 282.0±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-012  (Modified Grain method)
    Subcooled liquid VP: 8.11E-010 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):  1.059
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.363 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 :   4.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -17.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.8894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1390
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0375
 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):  1.08E-007 Pa (8.11E-010 mm Hg)
  Log Koa (Koawin est  ): 20.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  27.7 
       Octanol/air (Koa) model:  1.24E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.0228 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.038E+004
      Log Koc:  4.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.551 (BCF = 35.56)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+016  hours   (1.172E+015 days)
    Half-Life from Model Lake : 3.067E+017  hours   (1.278E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       5.49e-010       2.04         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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