ChemSpider 2D Image | Isobutyl 2-amino-1-(3-chlorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate | C21H19ClN4O2

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

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID1452913

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-chlorophenyl)-, 2-methylpropyl ester [ACD/Index Name]
2-Amino-1-(3-chlorophényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl 2-amino-1-(3-chlorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Isobutyl-2-amino-1-(3-chlorphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-(3-chloro-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid isobutyl ester
2-methylpropyl 2-amino-1-(3-chlorophenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
2-methylpropyl 2-amino-1-(3-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
836644-97-4 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.5±30.1 °C
    Index of Refraction: 1.680
    Molar Refractivity: 107.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.35
    ACD/LogD (pH 5.5): 4.99
    ACD/BCF (pH 5.5): 3616.87
    ACD/KOC (pH 5.5): 12262.88
    ACD/LogD (pH 7.4): 4.99
    ACD/BCF (pH 7.4): 3618.50
    ACD/KOC (pH 7.4): 12268.42
    Polar Surface Area: 83 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 284.8±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) =  3.90
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  559.52  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.88E-012  (Modified Grain method)
        Subcooled liquid VP: 8.28E-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):  0.1184
           log Kow used: 3.90 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11.769 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 :   6.72E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.703E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.90  (KowWin est)
      Log Kaw used:  -16.561  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.461
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3176
       Biowin2 (Non-Linear Model)     :   0.0801
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1252  (months      )
       Biowin4 (Primary Survey Model) :   3.2333  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2051
       Biowin6 (MITI Non-Linear Model):   0.0014
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7346
     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):  1.1E-007 Pa (8.28E-010 mm Hg)
      Log Koa (Koawin est  ): 20.461
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  27.2 
           Octanol/air (Koa) model:  7.1E+007 
       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 = 109.7670 E-12 cm3/molecule-sec
          Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.169 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    :  3.179E+005
          Log Koc:  5.502 
    
     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 = 2.306 (BCF = 202.5)
           log Kow used: 3.90 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.72E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.731E+015  hours   (7.214E+013 days)
        Half-Life from Model Lake : 1.889E+016  hours   (7.869E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:              25.72  percent
        Total biodegradation:        0.29  percent
        Total sludge adsorption:    25.43  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       5.42e-009       2.34         1000       
       Water     8.62            1.44e+003    1000       
       Soil      89.4            2.88e+003    1000       
       Sediment  2.02            1.3e+004     0          
         Persistence Time: 2.91e+003 hr
    
    
    
    
                        

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