ChemSpider 2D Image | Omiloxetine | C27H25F2NO4

Omiloxetine

  • Molecular FormulaC27H25F2NO4
  • Average mass465.488 Da
  • Monoisotopic mass465.175171 Da
  • ChemSpider ID2310120
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(±)-4'-Fluoro-2-[trans-4-(p-fluorophenyl)-3-[[3,4-(methylenedioxy)phenoxy]methyl]piperidino]acetophenone
176894-09-0 [RN]
2-((3R,4S)-3-((1,3-Benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-piperidinyl)-1-(4-fluorophenyl)ethanone
2-[(3R,4S)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-piperidinyl]-1-(4-fluorophenyl)ethanone [ACD/IUPAC Name]
2-[(3R,4S)-3-[(1,3-Benzodioxol-5-yloxy)méthyl]-4-(4-fluorophényl)-1-pipéridinyl]-1-(4-fluorophényl)éthanone [French] [ACD/IUPAC Name]
2-[(3R,4S)-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4-fluorphenyl)-1-piperidinyl]-1-(4-fluorphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[(3R,4S)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-piperidinyl]-1-(4-fluorophenyl)- [ACD/Index Name]
Omiloxetine [INN] [Wiki]
4'-Fluoro-2-(trans-4-(p-fluorophenyl)-3-((3,4-(methylenedioxy)phenoxy)methyl)-piperidino)acetophenone.

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 308.9±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.44
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3401.17
ACD/KOC (pH 5.5): 11282.39
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3900.31
ACD/KOC (pH 7.4): 12938.12
Polar Surface Area: 48 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 367.7±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  1.476
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.148 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.876E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2799
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3359
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8564
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 13.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  17.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 435.6349 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.678 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.425000 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.265 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6184
      Log Koc:  3.791 

 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 = 1.989 (BCF = 97.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.717E+007  hours   (4.049E+006 days)
    Half-Life from Model Lake :  1.06E+009  hours   (4.417E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00289         0.499        1000       
   Water     4.73            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  8.73            3.89e+004    0          
     Persistence Time: 5.95e+003 hr




                    

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