ChemSpider 2D Image | Umeclidinium | C29H34NO2

Umeclidinium

  • Molecular FormulaC29H34NO2
  • Average mass428.585 Da
  • Monoisotopic mass428.258392 Da
  • ChemSpider ID9693858

  • Charge - Charge

More details:

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

1-[2-(Benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
1-[2-(Benzyloxy)ethyl]-4-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octane [ACD/IUPAC Name]
1-[2-(Benzyloxy)éthyl]-4-[hydroxy(diphényl)méthyl]-1-azoniabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
1-Azoniabicyclo[2.2.2]octane, 4-(hydroxydiphenylmethyl)-1-[2-(phenylmethoxy)ethyl]- [ACD/Index Name]
869185-19-3 [RN]
Umeclidinium [INN] [USAN]
[1-[2-(benzyloxy)ethyl]quinuclidin-1-ium-4-yl]-di(phenyl)methanol
D10180
DB09076
di(phenyl)-[1-[2-(phenylmethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]methanol
More...

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

GSK573719 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.21
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 72.22
Polar Surface Area: 29 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-019  (Modified Grain method)
    Subcooled liquid VP: 4.09E-016 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):  16.08
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.343E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -19.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2126
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8851  (months      )
   Biowin4 (Primary Survey Model) :   2.9274  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1507
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9797
 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):  5.45E-014 Pa (4.09E-016 mm Hg)
  Log Koa (Koawin est  ): 21.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E+007 
       Octanol/air (Koa) model:  1.73E+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 =  92.9747 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.673E+005
      Log Koc:  5.670 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+018  hours   (5.05E+016 days)
    Half-Life from Model Lake : 1.322E+019  hours   (5.51E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       2.82e-005       2.76         1000       
   Water     15.2            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 2.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement