ChemSpider 2D Image | Ethyl 2-amino-1-(4-chlorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C19H15ClN4O2

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

  • Molecular FormulaC19H15ClN4O2
  • Average mass366.801 Da
  • Monoisotopic mass366.088348 Da
  • ChemSpider ID998093

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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxylic acid, 2-amino-1-(4-chlorophenyl)-, ethyl ester [ACD/Index Name]
2-Amino-1-(4-chlorophényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-amino-1-(4-chlorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-1-(4-chlorphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
293325-05-0 [RN]
AC1LMJZ6
AGN-PC-0K1NYO
AKOS001023286
CCG-46517
ethyl 2-amino-1-(4-chlorophenyl)pyrrolo[2,3-b]quinoxaline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00939291 [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: 511.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.9±30.1 °C
    Index of Refraction: 1.705
    Molar Refractivity: 98.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.47
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1455.92
    ACD/KOC (pH 5.5): 6393.22
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1456.53
    ACD/KOC (pH 7.4): 6395.89
    Polar Surface Area: 83 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 56.7±7.0 dyne/cm
    Molar Volume: 253.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  1.051
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77.361 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 :   3.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.740E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -16.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3309
   Biowin2 (Non-Linear Model)     :   0.1148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1872  (months      )
   Biowin4 (Primary Survey Model) :   3.2738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0713
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4892
 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):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 19.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  1.58E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.4760 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.115E+005
      Log Koc:  5.047 

 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 = 1.607 (BCF = 40.44)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.943E+015  hours   (1.226E+014 days)
    Half-Life from Model Lake : 3.211E+016  hours   (1.338E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       1.23e-009       2.43         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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