ChemSpider 2D Image | Olodaterol | C21H26N2O5

Olodaterol

  • Molecular FormulaC21H26N2O5
  • Average mass386.441 Da
  • Monoisotopic mass386.184174 Da
  • ChemSpider ID9679097
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2H-1,4-Benzoxazin-3(4H)-one, 6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino]ethyl]- [ACD/Index Name]
6-Hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methyl-2-propanyl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-on [German] [ACD/IUPAC Name]
6-Hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methyl-2-propanyl]amino}ethyl]-2H-1,4-benzoxazin-3(4H)-one [ACD/IUPAC Name]
6-Hydroxy-8-[(1R)-1-hydroxy-2-{[1-(4-méthoxyphényl)-2-méthyl-2-propanyl]amino}éthyl]-2H-1,4-benzoxazin-3(4H)-one [French] [ACD/IUPAC Name]
868049-49-4 [RN]
9174
olodaterol [Spanish] [INN]
olodatérol [French] [INN]
olodaterolum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BI 1744 [DBID]
  • Miscellaneous
    • Safety:

      R03AC19 Wikidata Q7088466
    • Chemical Class:

      A member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1<stereo>R</stereo>)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan- 2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphy sema. ChEBI CHEBI:82700

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 346.3±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 105.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.48
Polar Surface Area: 100 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 308.9±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-016  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  111
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20471 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 :   1.21E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.324E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -21.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3366
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1285  (months      )
   Biowin4 (Primary Survey Model) :   3.6403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4600
   Biowin6 (MITI Non-Linear Model):   0.1290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3132
 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):  4.01E-011 Pa (3.01E-013 mm Hg)
  Log Koa (Koawin est  ): 23.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+004 
       Octanol/air (Koa) model:  2.99E+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 = 288.9018 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.657 Min
   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    :  1089
      Log Koc:  3.037 

 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 = 0.024 (BCF = 1.058)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.512E+019  hours   (3.963E+018 days)
    Half-Life from Model Lake : 1.038E+021  hours   (4.324E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.97e-010       0.888        1000       
   Water     28.2            1.44e+003    1000       
   Soil      71.7            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.7e+003 hr




                    

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