ChemSpider 2D Image | Edivoxetine | C18H26FNO4

Edivoxetine

  • Molecular FormulaC18H26FNO4
  • Average mass339.402 Da
  • Monoisotopic mass339.184601 Da
  • ChemSpider ID9443881

More details:






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

2-(5-Fluor-2-methoxyphenyl)-1-(2-morpholinyl)-1-(tetrahydro-2H-pyran-4-yl)ethanol [German] [ACD/IUPAC Name]
2-(5-Fluoro-2-methoxyphenyl)-1-(2-morpholinyl)-1-(tetrahydro-2H-pyran-4-yl)ethanol [ACD/IUPAC Name]
2-(5-Fluoro-2-méthoxyphényl)-1-(2-morpholinyl)-1-(tétrahydro-2H-pyran-4-yl)éthanol [French] [ACD/IUPAC Name]
2-Morpholinemethanol, α-[(5-fluoro-2-methoxyphenyl)methyl]-α-(tetrahydro-2H-pyran-4-yl)- [ACD/Index Name]
1194508-25-2 [RN]
2-(5-fluoro-2-methoxyphenyl)-1-morpholin-2-yl-1-(oxan-4-yl)ethanol
2-(5-Fluoro-2-methoxy-phenyl)-1-morpholin-2-yl-1-(tetrahydro-pyran-4-yl)-ethanol
3W9N3F4JOO
852237-53-7 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 484.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 246.7±27.3 °C
Index of Refraction: 1.531
Molar Refractivity: 87.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.14
Polar Surface Area: 60 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 283.2±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-010  (Modified Grain method)
    Subcooled liquid VP: 2.77E-008 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):  2226
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2504e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-017  atm-m3/mole
   Group Method:   5.23E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.551E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -14.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7623
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7042  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1512
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9062
 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):  3.69E-006 Pa (2.77E-008 mm Hg)
  Log Koa (Koawin est  ): 16.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  4.38E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9779 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.87
      Log Koc:  1.868 

 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 = 0.667 (BCF = 4.647)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+013  hours   (5.441E+011 days)
    Half-Life from Model Lake : 1.425E+014  hours   (5.936E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       1.77e-008       1.21         1000       
   Water     29.6            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.5e+003 hr




                    

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