ChemSpider 2D Image | Seproxetine | C16H16F3NO

Seproxetine

  • Molecular FormulaC16H16F3NO
  • Average mass295.299 Da
  • Monoisotopic mass295.118408 Da
  • ChemSpider ID4382

More details:

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

3-Phenyl-3-[4-(trifluormethyl)phenoxy]-1-propanamin [German] [ACD/IUPAC Name]
3-Phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine [ACD/IUPAC Name]
3-Phényl-3-[4-(trifluorométhyl)phénoxy]-1-propanamine [French] [ACD/IUPAC Name]
3-Phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
83891-03-6 [RN]
Benzenepropanamine, γ-[4-(trifluoromethyl)phenoxy]- [ACD/Index Name]
Benzenepropanamine, γ-[4-(trifluoromethyl)phenoxy]-, (±)-
K8D70XE2F4
Norfluoxetine
NORFLUOXETINE, (R)-
More...

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

05UQ1299DN [DBID]
NSC675448 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1868 (estimated with error: 89) NIST Spectra mainlib_352156, replib_247496, replib_379277

    • Retention Index (Linear):

      1868.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 56161730; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 381.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±27.9 °C
Index of Refraction: 1.526
Molar Refractivity: 75.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.30
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 11.84
ACD/KOC (pH 7.4): 69.57
Polar Surface Area: 35 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 245.1±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000177 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):  35.7
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.765E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -5.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5004
   Biowin2 (Non-Linear Model)     :   0.1549
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0220  (months      )
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2773
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6358
 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):  0.0236 Pa (0.000177 mm Hg)
  Log Koa (Koawin est  ): 9.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  0.00224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00457 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6012 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.497E+005
      Log Koc:  5.175 

 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 = 2.520 (BCF = 331.5)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.484E+004  hours   (1035 days)
    Half-Life from Model Lake : 2.712E+005  hours   (1.13E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0907          7.21         1000       
   Water     10.6            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  4.92            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

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