ChemSpider 2D Image | Indacaterol | C24H28N2O3

Indacaterol

  • Molecular FormulaC24H28N2O3
  • Average mass392.491 Da
  • Monoisotopic mass392.209991 Da
  • ChemSpider ID5293751
  • defined stereocentres - 1 of 1 defined stereocentres


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

2(1H)-Quinolinone, 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy- [ACD/Index Name]
312753-06-3 [RN]
5-{(1R)-2-((5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino)-1-hydroxyethyl}-8-hydroxyquinolin-2(1H)-one
5-{(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxy-2(1H)-chinolinon [German] [ACD/IUPAC Name]
5-{(1R)-2-[(5,6-Diéthyl-2,3-dihydro-1H-indén-2-yl)amino]-1-hydroxyéthyl}-8-hydroxy-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
5-{(1R)-2-[(5,6-Diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl}-8-hydroxy-2(1H)-quinolinone [ACD/IUPAC Name]
8457
8OR09251MQ
Arcapta [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QAB149 [DBID]
QAB 149 [DBID]
QAB-149 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      R03AC18 Wikidata Q425654
    • Chemical Class:

      A monohydroxyquinoline that consists of 5-[(1<stereo>R</stereo>)-2-amino-1-hydroxyethyl]-8-hydroxyquinolin-2-one having a 5,6-diethylindan-2-yl group attached to the amino function. Used as the maleat e salt for treatment of chronic obstructive pulmonary disease. ChEBI CHEBI:68575
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-14299
      GPCR/G protein MedChem Express HY-14299
      GPCR/G protein; MedChem Express HY-14299
      Indacaterol(Onbrez; Arcapta) is an ultra-long-acting ?-adrenoceptor agonist.; IC50 value: ; Target: ?-adrenoceptor; Indacaterol inhibits cAMP production in Chinese hamster ovary cells stably transfected with human ?2 adrenoceptors with pEC50 of 8.06. MedChem Express HY-14299

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

Density: 1.3±0.1 g/cm3
Boiling Point: 660.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.1±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 113.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.67
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 10.86
ACD/KOC (pH 7.4): 73.86
Polar Surface Area: 82 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 306.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 5.63E-014 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):  5.141
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  193.56 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -20.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4179
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2190  (months      )
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1949
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4176
 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):  7.51E-012 Pa (5.63E-014 mm Hg)
  Log Koa (Koawin est  ): 23.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+005 
       Octanol/air (Koa) model:  1.29E+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 = 198.1107 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  5.113E+004
      Log Koc:  4.709 

 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 = 1.194 (BCF = 15.63)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.245E+019  hours   (5.186E+017 days)
    Half-Life from Model Lake : 1.358E+020  hours   (5.657E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.32e-008       1.18         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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