ChemSpider 2D Image | Vilanterol | C24H33Cl2NO5

Vilanterol

  • Molecular FormulaC24H33Cl2NO5
  • Average mass486.428 Da
  • Monoisotopic mass485.173584 Da
  • ChemSpider ID8360167
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,3-Benzenedimethanol, α1-[[[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-,1R)- [ACD/Index Name]
4-{(1R)-2-[(6-{2-[(2,6-Dichlorbenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol [German] [ACD/IUPAC Name]
4-{(1R)-2-[(6-{2-[(2,6-Dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2-(hydroxymethyl)phenol [ACD/IUPAC Name]
4-{(1R)-2-[(6-{2-[(2,6-Dichlorobenzyl)oxy]éthoxy}hexyl)amino]-1-hydroxyéthyl}-2-(hydroxyméthyl)phénol [French] [ACD/IUPAC Name]
503068-34-6 [RN]
Vilanterol [Spanish] [INN]
Vilantérol [French] [INN]
vilanterolum [Latin] [INN]
(R)-4-(2-((6-(2-((2,6-dichlorobenzyl)oxy)ethoxy)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol
More...

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

GW642444x [DBID]
GW 642444X [DBID]
GW-642444x [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-14300
      GPCR/G protein MedChem Express HY-14300
      GPCR/G protein; MedChem Express HY-14300
      Vilanterol (GW642444; GW 642444X) is a novel, inhaled, long-acting ?(2) agonist with inherent 24-h activity under development as a once-daily combination therapy with an inhaled corticosteroid for COPD and asthma.; IC50 Value:; Target: ?(2) agonist; in vitro: Vilanterol displayed a subnanomolar affinity for the ?(2)-AR that was comparable with that of salmeterol but higher than olodaterol, formoterol, and indacaterol. MedChem Express HY-14300

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

Density: 1.3±0.1 g/cm3
Boiling Point: 646.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 344.9±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.14
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 7.08
ACD/KOC (pH 7.4): 40.21
Polar Surface Area: 91 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 387.5±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-017  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  24.07
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.39 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 :   9.10E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -18.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0435
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0944  (months      )
   Biowin4 (Primary Survey Model) :   3.1376  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2797
 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):  3.51E-012 Pa (2.63E-014 mm Hg)
  Log Koa (Koawin est  ): 22.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+005 
       Octanol/air (Koa) model:  3.23E+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 = 181.4259 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.707 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    :  1154
      Log Koc:  3.062 

 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 = 1.489 (BCF = 30.8)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.419E+017  hours   (5.913E+015 days)
    Half-Life from Model Lake : 1.548E+018  hours   (6.45E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       2.63e-006       1.42         1000       
   Water     8.89            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form