ChemSpider 2D Image | 2-Amino-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]isonicotinamide | C25H18N6O

2-Amino-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]isonicotinamide

  • Molecular FormulaC25H18N6O
  • Average mass418.450 Da
  • Monoisotopic mass418.154205 Da
  • ChemSpider ID10152136

More details:






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

2-Amino-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]isonicotinamid [German] [ACD/IUPAC Name]
2-Amino-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]isonicotinamide [ACD/IUPAC Name]
2-Amino-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluorén-9-yl]isonicotinamide [French] [ACD/IUPAC Name]
4-Pyridinecarboxamide, 2-amino-N-[4-(3H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.800
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 19.24
ACD/KOC (pH 5.5): 167.59
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 122.85
ACD/KOC (pH 7.4): 1069.97
Polar Surface Area: 110 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 96.9±5.0 dyne/cm
Molar Volume: 281.4±5.0 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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-019  (Modified Grain method)
    Subcooled liquid VP: 7.4E-016 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):  0.443
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -23.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3702
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8711  (months      )
   Biowin4 (Primary Survey Model) :   3.3223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5003
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5760
 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):  9.87E-014 Pa (7.4E-016 mm Hg)
  Log Koa (Koawin est  ): 26.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+007 
       Octanol/air (Koa) model:  1.98E+014 
   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 =  91.5586 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 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    :  7.907E+005
      Log Koc:  5.898 

 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 = 1.658 (BCF = 45.46)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.432E+022  hours   (1.43E+021 days)
    Half-Life from Model Lake : 3.744E+023  hours   (1.56E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       6.56e-010       2.8          1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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