ChemSpider 2D Image | Arformoterol | C19H24N2O4

Arformoterol

  • Molecular FormulaC19H24N2O4
  • Average mass344.405 Da
  • Monoisotopic mass344.173615 Da
  • ChemSpider ID2340731
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

Arformoterol [INN] [Wiki]
(R,R)-Formoterol
4935
5ZZ84GCW8B
67346-49-0 [RN]
8398
F91H02EBWT
Formamide, N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[[(1R)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]- [ACD/Index Name]
N-{2-hydroxy-5-[(1R)-1-hydroxy-2-({(1R)-1-methyl-2-[4-(methyloxy)phenyl]ethyl}amino)ethyl]phenyl}formamide
More...

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

YM-08316 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      An <element>N</element>-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide in which both of the stereocentres have <stereo>R</stereo> configuration. The active ena ntiomer of formoterol, it is administered by inhalation (generally as the tartrate salt) as a direct-acting sympathomimetic and bronchodilator for the treatment of chronic obstructive pulmonary disea se (any progressive respiratory disease that makes it harder to breathe over time, such as chronic bronchitis and emphysema). ChEBI CHEBI:408174
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-B0010A
      Formoterol(Arformoterol) is a novel highly ?2-selective adrenergic agonist and holds promise as a ?2-agonist that could impart selective beneficial metabolic effects.; IC50 Value:; Target: ?2-selective adrenergic agonist; in vitro: Formoterol restored Dex sensitivity by inhibiting phosphorylation of GR-Ser226 and JNK1[1]. MedChem Express HY-B0010A
      GPCR/G protein MedChem Express HY-B0010A
      GPCR/G protein; MedChem Express HY-B0010A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.6±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 97.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.95
Polar Surface Area: 91 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 279.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-014  (Modified Grain method)
    Subcooled liquid VP: 8.59E-012 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):  4353
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11261 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.95E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.164E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -20.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4087
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7773  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2597
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2187
 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):  1.15E-009 Pa (8.59E-012 mm Hg)
  Log Koa (Koawin est  ): 21.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+003 
       Octanol/air (Koa) model:  1.69E+009 
   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 = 202.5241 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  427.9
      Log Koc:  2.631 

 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 = -0.273 (BCF = 0.5339)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.95E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+019  hours   (5.058E+017 days)
    Half-Life from Model Lake : 1.324E+020  hours   (5.518E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.69e-010       1.27         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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