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ChemSpider 2D Image | 2-Amino-N-cyclopentyl-1-(2,5-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide | C24H25N5O

2-Amino-N-cyclopentyl-1-(2,5-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1453037

More details:






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

1H-Pyrrolo[2,3-b]quinoxaline-3-carboxamide, 2-amino-N-cyclopentyl-1-(2,5-dimethylphenyl)- [ACD/Index Name]
2-Amino-N-cyclopentyl-1-(2,5-dimethylphenyl)-1H-pyrrolo[2,3-b]chinoxalin-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N-cyclopentyl-1-(2,5-dimethylphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [ACD/IUPAC Name]
2-Amino-N-cyclopentyl-1-(2,5-diméthylphényl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide [French] [ACD/IUPAC Name]
[2-amino-1-(2,5-dimethylphenyl)pyrrolo[3,2-b]quinoxalin-3-yl]-N-cyclopentylcarboxamide
2-Amino-1-(2,5-dimethyl-phenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylic acid cyclopentylamide
2-amino-N-cyclopentyl-1-(2,5-dimethylphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
836646-12-9 [RN]

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

ZINC02253359 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 603.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.8±31.5 °C
    Index of Refraction: 1.720
    Molar Refractivity: 115.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.34
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 757.19
    ACD/KOC (pH 5.5): 4003.53
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 757.72
    ACD/KOC (pH 7.4): 4006.34
    Polar Surface Area: 86 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 54.8±7.0 dyne/cm
    Molar Volume: 293.4±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) =  4.11
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  656.79  (Adapted Stein & Brown method)
        Melting Pt (deg C):  285.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.04E-015  (Modified Grain method)
        Subcooled liquid VP: 2.37E-012 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):  0.07413
           log Kow used: 4.11 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  16.357 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.05E-023  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.156E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.11  (KowWin est)
      Log Kaw used:  -20.432  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  24.542
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6431
       Biowin2 (Non-Linear Model)     :   0.3261
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9775  (months      )
       Biowin4 (Primary Survey Model) :   3.2313  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2756
       Biowin6 (MITI Non-Linear Model):   0.0008
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8618
     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):  3.16E-010 Pa (2.37E-012 mm Hg)
      Log Koa (Koawin est  ): 24.542
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.49E+003 
           Octanol/air (Koa) model:  8.55E+011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 227.9312 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.563 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    :  2.288E+005
          Log Koc:  5.359 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.464 (BCF = 291.1)
           log Kow used: 4.11 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.293E+019  hours   (5.388E+017 days)
        Half-Life from Model Lake : 1.411E+020  hours   (5.878E+018 days)
    
     Removal In Wastewater Treatment:
        Total removal:              35.33  percent
        Total biodegradation:        0.36  percent
        Total sludge adsorption:    34.97  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       3.26e-010       1.13         1000       
       Water     8.35            1.44e+003    1000       
       Soil      88.4            2.88e+003    1000       
       Sediment  3.27            1.3e+004     0          
         Persistence Time: 2.95e+003 hr
    
    
    
    
                        

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