ChemSpider 2D Image | 2-(4-Fluorophenyl)-4-methoxy-3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine | C19H15FN4O

2-(4-Fluorophenyl)-4-methoxy-3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

  • Molecular FormulaC19H15FN4O
  • Average mass334.347 Da
  • Monoisotopic mass334.122986 Da
  • ChemSpider ID7994802

More details:

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

1H-Pyrrolo[2,3-b]pyridin-6-amine, 2-(4-fluorophenyl)-4-methoxy-3-(4-pyridinyl)- [ACD/Index Name]
2-(4-Fluorophenyl)-4-methoxy-3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine [ACD/IUPAC Name]
2-(4-Fluorophényl)-4-méthoxy-3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine [French] [ACD/IUPAC Name]
2-(4-fluorophenyl)-4-methoxy-3-(pyridin-4-yl)-7H-pyrrolo[2,3-b]pyridin-6-amine
2-(4-Fluorphenyl)-4-methoxy-3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-amin [German] [ACD/IUPAC Name]
2-(4-Fluorophenyl)-4-methoxy-3-(pyridin-4-YL)-1H-pyrrolo[2,3-B]pyridin-6-amine
2-(4-Fluoro-phenyl)-4-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-6-ylamine
CHEMBL115769
RWJ-68354

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

Density: 1.3±0.1 g/cm3
Boiling Point: 523.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.2±30.1 °C
Index of Refraction: 1.685
Molar Refractivity: 94.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 19.34
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 87.90
ACD/KOC (pH 7.4): 671.59
Polar Surface Area: 77 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 249.4±3.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-011  (Modified Grain method)
    Subcooled liquid VP: 2.6E-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):  10.1
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.406 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.839E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -17.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4780
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1868
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4389
 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):  3.47E-007 Pa (2.6E-009 mm Hg)
  Log Koa (Koawin est  ): 20.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65 
       Octanol/air (Koa) model:  6.46E+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 = 203.2172 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  2.823E+006
      Log Koc:  6.451 

 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 = 1.898 (BCF = 79.11)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.911E+015  hours   (2.046E+014 days)
    Half-Life from Model Lake : 5.357E+016  hours   (2.232E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.11e-010       1.26         1000       
   Water     5.15            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.37e+003 hr

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