ChemSpider 2D Image | 3-(1H-Pyrazolo[3,4-b]quinoxalin-1-yl)aniline | C15H11N5

3-(1H-Pyrazolo[3,4-b]quinoxalin-1-yl)aniline

  • Molecular FormulaC15H11N5
  • Average mass261.281 Da
  • Monoisotopic mass261.101440 Da
  • ChemSpider ID167623

More details:

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

1-(m-aminophenyl)-1h-pyrazolo(3,4-b)quinoxaline
3-(1H-Pyrazolo[3,4-b]chinoxalin-1-yl)anilin [German] [ACD/IUPAC Name]
3-(1H-Pyrazolo[3,4-b]quinoxalin-1-yl)aniline [ACD/IUPAC Name]
3-(1H-Pyrazolo[3,4-b]quinoxalin-1-yl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 3-(1H-pyrazolo[3,4-b]quinoxalin-1-yl)- [ACD/Index Name]
1-(3-Aminophenyl)flavazole
1-(m-Aminophenyl)flavazole
3-{1H-PYRAZOLO[3,4-B]QUINOXALIN-1-YL}ANILINE
3-{PYRAZOLO[3,4-B]QUINOXALIN-1-YL}ANILINE
33497-68-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 468.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 237.0±28.7 °C
Index of Refraction: 1.784
Molar Refractivity: 76.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.13
ACD/KOC (pH 5.5): 771.83
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.68
ACD/KOC (pH 7.4): 777.41
Polar Surface Area: 70 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 181.8±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  148.6
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4542.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.715E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -14.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3894
   Biowin2 (Non-Linear Model)     :   0.0686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1489
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3006
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 16.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  3.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.5079 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1356
      Log Koc:  3.132 

 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 = 0.228 (BCF = 1.689)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.863E+013  hours   (1.61E+012 days)
    Half-Life from Model Lake : 4.214E+014  hours   (1.756E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.46e-009       1.32         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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