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ChemSpider 2D Image | ABT-491 FREE BASE | C28H22FN5O2

ABT-491 FREE BASE

  • Molecular FormulaC28H22FN5O2
  • Average mass479.505 Da
  • Monoisotopic mass479.175751 Da
  • ChemSpider ID135799

More details:

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

1H-Indole-1-carboxamide, 4-ethynyl-3-[3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl- [ACD/Index Name]
4-Ethinyl-3-{3-fluor-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzoyl}-N,N-dimethyl-1H-indol-1-carboxamid [German] [ACD/IUPAC Name]
4-Ethynyl-3-{3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzoyl}-N,N-dimethyl-1H-indole-1-carboxamide [ACD/IUPAC Name]
4-Éthynyl-3-{3-fluoro-4-[(2-méthyl-1H-imidazo[4,5-c]pyridin-1-yl)méthyl]benzoyl}-N,N-diméthyl-1H-indole-1-carboxamide [French] [ACD/IUPAC Name]
ABT-491 FREE BASE
170499-15-7 [RN]
4-ethynyl-3-[[3-fluoro-4-[(2-methyl-1-imidazo[4,5-c]pyridinyl)methyl]phenyl]-oxomethyl]-N,N-dimethyl-1-indolecarboxamide
4-Ethynyl-3-[3-fluoro-4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
4-ethynyl-3-[3-fluoro-4-[(2-methyl-1H-imidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethyl-1H-Indole-1-carboxamide
4-ethynyl-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethylindole-1-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ABT-491 [DBID]
AYB44L739V [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.9±3.0 kJ/mol
Flash Point: 392.4±35.7 °C
Index of Refraction: 1.653
Molar Refractivity: 137.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 41.30
ACD/KOC (pH 5.5): 260.89
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 363.74
ACD/KOC (pH 7.4): 2297.64
Polar Surface Area: 73 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 376.0±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-016  (Modified Grain method)
    Subcooled liquid VP: 1.46E-013 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):  0.02296
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.776E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -18.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2292
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6352  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0786  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5105
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0484
 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):  1.95E-011 Pa (1.46E-013 mm Hg)
  Log Koa (Koawin est  ): 22.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+005 
       Octanol/air (Koa) model:  1.17E+010 
   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 = 168.0771 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   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    :  1.44E+006
      Log Koc:  6.158 

 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 = 1.629 (BCF = 42.58)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+017  hours   (7.879E+015 days)
    Half-Life from Model Lake : 2.063E+018  hours   (8.595E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.63e-007       1.52         1000       
   Water     3.93            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  2.31            3.89e+004    0          
     Persistence Time: 8.22e+003 hr

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