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

Propyl 2-amino-1-(2-chlorobenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate

  • Molecular FormulaC21H19ClN4O2
  • Average mass394.854 Da
  • Monoisotopic mass394.119659 Da
  • ChemSpider ID2905127

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-[(2-chlorophenyl)methyl]-, propyl ester [ACD/Index Name]
2-Amino-1-(2-chlorobenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate de propyle [French] [ACD/IUPAC Name]
Propyl 2-amino-1-(2-chlorobenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate [ACD/IUPAC Name]
Propyl-2-amino-1-(2-chlorbenzyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-1-(2-chloro-benzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid propyl ester
844655-22-7 [RN]
propyl 2-amino-1-[(2-chlorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate

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

ZINC05157267 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 621.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.8±31.5 °C
    Index of Refraction: 1.679
    Molar Refractivity: 107.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8712.26
    ACD/KOC (pH 5.5): 23001.63
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8724.59
    ACD/KOC (pH 7.4): 23034.21
    Polar Surface Area: 83 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 285.6±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) =  3.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  559.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  240.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.89E-012  (Modified Grain method)
        Subcooled liquid VP: 8.3E-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):  0.1025
           log Kow used: 3.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.0225 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 :   2.40E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.972E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.98  (KowWin est)
      Log Kaw used:  -14.008  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.988
          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)    :  -0.1611
       Biowin6 (MITI Non-Linear Model):   0.0021
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4705
     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):  1.11E-007 Pa (8.3E-010 mm Hg)
      Log Koa (Koawin est  ): 17.988
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  27.1 
           Octanol/air (Koa) model:  2.39E+005 
       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 = 108.5846 E-12 cm3/molecule-sec
          Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.182 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    :  3.793E+005
          Log Koc:  5.579 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
      Kb Half-Life at pH 8:     250.370  days   
      Kb Half-Life at pH 7:       6.855  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.363 (BCF = 230.7)
           log Kow used: 3.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.848E+012  hours   (2.02E+011 days)
        Half-Life from Model Lake : 5.288E+013  hours   (2.203E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:              29.16  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    28.84  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       1.92e-006       2.36         1000       
       Water     8.52            1.44e+003    1000       
       Soil      89.1            2.88e+003    1000       
       Sediment  2.43            1.3e+004     0          
         Persistence Time: 2.92e+003 hr
    
    
    
    
                        

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