ChemSpider 2D Image | Flusoxolol | C22H30FNO4

Flusoxolol

  • Molecular FormulaC22H30FNO4
  • Average mass391.476 Da
  • Monoisotopic mass391.215881 Da
  • ChemSpider ID64804

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(4-{2-[2-(4-Fluorophenyl)ethoxy]ethoxy}phenoxy)-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
(2S)-1-(4-{2-[2-(4-Fluorophényl)éthoxy]éthoxy}phénoxy)-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-(4-{2-[2-(4-Fluorphenyl)ethoxy]ethoxy}phenoxy)-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
(s)-1-(p-(2-((p-fluorophenethyl)oxy)ethoxy)phenoxy)-3-(isopropylamino)-2-propanol
1GPL60IRCI
2-Propanol, 1-[4-[2-[2-(4-fluorophenyl)ethoxy]ethoxy]phenoxy]-3-[(1-methylethyl)amino]-, (2S)- [ACD/Index Name]
84057-96-5 [RN]
flusoxolol [Spanish] [INN]
flusoxolol [French] [INN]
Flusoxolol [BAN] [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5375 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 272.0±30.1 °C
Index of Refraction: 1.533
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.82
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 15.64
Polar Surface Area: 60 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 347.8±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) =  3.63
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Recanatini,M (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  24.37
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.884E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -13.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0349
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9117  (months      )
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3078
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0012
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  3.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.3502 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3137
      Log Koc:  3.497 

 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 = 1.499 (BCF = 31.55)
       log Kow used: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  9.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.232E+012  hours   (5.135E+010 days)
    Half-Life from Model Lake : 1.344E+013  hours   (5.602E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       2.76e-006       1.65         1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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