ChemSpider 2D Image | Abediterol | C25H30F2N2O4

Abediterol

  • Molecular FormulaC25H30F2N2O4
  • Average mass460.513 Da
  • Monoisotopic mass460.217377 Da
  • ChemSpider ID10136846
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2(1H)-Quinolinone, 5-[(1R)-2-[[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino]-1-hydroxyethyl]-8-hydroxy- [ACD/Index Name]
5-[(1R)-2-{[6-(2,2-Difluor-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxy-2(1H)-chinolinon [German] [ACD/IUPAC Name]
5-[(1R)-2-{[6-(2,2-Difluoro-2-phényléthoxy)hexyl]amino}-1-hydroxyéthyl]-8-hydroxy-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
5-[(1R)-2-{[6-(2,2-Difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxy-2(1H)-quinolinone [ACD/IUPAC Name]
915133-65-2 [RN]
abediterol [Spanish] [INN]
abéditérol [French] [INN]
abediterolum [Latin] [INN]
QXA167CM6F
More...

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

9406 [DBID]
LAS100977 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 681.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 366.0±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 121.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.61
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 6.82
ACD/KOC (pH 7.4): 42.83
Polar Surface Area: 91 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 371.3±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-017  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  1.375
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.46 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 :   1.71E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -21.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.2579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1693  (months      )
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2867
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2884
 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):  3.04E-012 Pa (2.28E-014 mm Hg)
  Log Koa (Koawin est  ): 24.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+005 
       Octanol/air (Koa) model:  1.06E+012 
   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 = 120.3025 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.067 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    :  2.804E+004
      Log Koc:  4.448 

 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 = 1.326 (BCF = 21.2)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.348E+019  hours   (3.062E+018 days)
    Half-Life from Model Lake : 8.016E+020  hours   (3.34E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       6.11e-009       1.83         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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