ChemSpider 2D Image | Femoxetine | C20H25NO2

Femoxetine

  • Molecular FormulaC20H25NO2
  • Average mass311.418 Da
  • Monoisotopic mass311.188538 Da
  • ChemSpider ID2280941
  • defined stereocentres - 2 of 2 defined stereocentres


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Featured data source



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

(+)-trans-1-Methyl-3-(p-(methoxy)phenoxymethyl)-4-phenylpiperidine
(+)-trans-3-((p-Methoxyphenoxy)methyl)-1-methyl-4-phenylpiperidine
(3R,4S)-3-[(4-Methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidin [German] [ACD/IUPAC Name]
(3R,4S)-3-[(4-Methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine [ACD/IUPAC Name]
(3R,4S)-3-[(4-Méthoxyphénoxy)méthyl]-1-méthyl-4-phénylpipéridine [French] [ACD/IUPAC Name]
(3R-trans)-3-[(4-Methoxyphenoxy)methyl]-1-methyl-4-phenylpiperidine
59859-58-4 [RN]
8Y719ZLX8C
Femoxetine [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FG 4963 [DBID]
AIDS219811 [DBID]
AIDS-219811 [DBID]
FG-4963 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 437.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 142.6±14.6 °C
Index of Refraction: 1.546
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.84
ACD/KOC (pH 5.5): 8.51
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 66.77
ACD/KOC (pH 7.4): 308.50
Polar Surface Area: 22 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 295.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-007  (Modified Grain method)
    Subcooled liquid VP: 7.05E-006 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):  8.983
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-009  atm-m3/mole
   Group Method:   1.17E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8406
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0871  (months      )
   Biowin4 (Primary Survey Model) :   3.2010  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0585
 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):  0.00094 Pa (7.05E-006 mm Hg)
  Log Koa (Koawin est  ): 12.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00319 
       Octanol/air (Koa) model:  0.344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.103 
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.3180 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.93E+004
      Log Koc:  4.951 

 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 = 2.976 (BCF = 945.7)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.831E+004  hours   (3680 days)
    Half-Life from Model Lake : 9.635E+005  hours   (4.015E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0246          1.91         1000       
   Water     8.88            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  16.3            1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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