ChemSpider 2D Image | (3S)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine | C17H18F3NO

(3S)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine

  • Molecular FormulaC17H18F3NO
  • Average mass309.326 Da
  • Monoisotopic mass309.134064 Da
  • ChemSpider ID1265979
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3S)-N-Methyl-3-phenyl-3-[4-(trifluormethyl)phenoxy]-1-propanamin [German] [ACD/IUPAC Name]
(3S)-N-Methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine [ACD/IUPAC Name]
(3S)-N-Méthyl-3-phényl-3-[4-(trifluorométhyl)phénoxy]-1-propanamine [French] [ACD/IUPAC Name]
(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
100568-02-3 [RN]
Benzenepropanamine, N-methyl-γ-[4-(trifluoromethyl)phenoxy]-, (γS)- [ACD/Index Name]
(-)-fluoxetine
(???)-fluoxetine
(−)-fluoxetine
(S)-(-)-fluoxetine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6MYD4C025Q [DBID]
Lopac-F-132 [DBID]
Lopac-F-1553 [DBID]
Lopac-F-1678 [DBID]
NCGC00015428-01 [DBID]
NCGC00015428-02 [DBID]
NCGC00015428-03 [DBID]
NCGC00016888-01 [DBID]
NCGC00024879-01 [DBID]
Tocris-0927 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has <stereo>S</stereo> configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar a mounts of (<stereo>R</stereo>)- and (<stereo>S</stereo>)-fluoxetine]. ChEBI CHEBI:86992
      An N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has S configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar a; mounts of (R)- and (S)-fluoxetine] . ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86992

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

Density: 1.2±0.1 g/cm3
Boiling Point: 395.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 192.8±27.9 °C
Index of Refraction: 1.511
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.10
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 3.10
ACD/KOC (pH 7.4): 15.01
Polar Surface Area: 21 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 266.7±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) =  4.65
    Log Kow (Exper. database match) =  4.05
       Exper. Ref:  Adlard,M et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  38.35
       log Kow used: 4.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (exp database)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4937
   Biowin2 (Non-Linear Model)     :   0.1305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9910  (months      )
   Biowin4 (Primary Survey Model) :   3.2523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2360
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5562
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 9.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  0.000757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.0571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.8660 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.074E+005
      Log Koc:  5.317 

 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 = 2.419 (BCF = 262.1)
       log Kow used: 4.05 (expkow database)

 Volatilization from Water:
    Henry LC:  8.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.157E+004  hours   (482.2 days)
    Half-Life from Model Lake : 1.264E+005  hours   (5266 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       0.124           6.96         1000       
   Water     11.8            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 1.94e+003 hr




                    

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