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Search term: MF = 'C_{19}H_{17}N_{5}O_{2}'
ChemSpider 2D Image | Ethyl 2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C19H17N5O2

Ethyl 2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC19H17N5O2
  • Average mass347.371 Da
  • Monoisotopic mass347.138214 Da
  • ChemSpider ID794427

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-aminophenyl)-, ethyl ester [ACD/Index Name]
2-Amino-1-(4-aminophényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-1-(4-amino-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid ethyl ester
Ethyl 2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-1-(4-aminophenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
306278-66-0 [RN]
ethyl 2-amino-1-(4-aminophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
MFCD00352886 [MDL number]

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

CBDivE_015953 [DBID]
MLS000595287 [DBID]
SMR000149810 [DBID]
ZINC00491415 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 543.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.2±30.1 °C
    Index of Refraction: 1.727
    Molar Refractivity: 95.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 80.21
    ACD/KOC (pH 5.5): 802.15
    ACD/LogD (pH 7.4): 2.81
    ACD/BCF (pH 7.4): 80.48
    ACD/KOC (pH 7.4): 804.81
    Polar Surface Area: 109 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 61.2±7.0 dyne/cm
    Molar Volume: 241.0±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) =  1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-012  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  29.72
       log Kow used: 1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  678.75 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 :   1.82E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.414E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.43  (KowWin est)
  Log Kaw used:  -20.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2888
   Biowin2 (Non-Linear Model)     :   0.1600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3647
 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):  7E-008 Pa (5.25E-010 mm Hg)
  Log Koa (Koawin est  ): 21.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.9 
       Octanol/air (Koa) model:  8.87E+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 = 181.3894 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 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    :  1.863E+004
      Log Koc:  4.270 

 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 = 0.404 (BCF = 2.538)
       log Kow used: 1.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.996E+018  hours   (2.498E+017 days)
    Half-Life from Model Lake : 6.541E+019  hours   (2.725E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       5.9e-012        1.42         1000       
   Water     34.2            900          1000       
   Soil      65.7            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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