ChemSpider 2D Image | 5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone O-(2-aminoethyl)oxime | C15H21F3N2O2

5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone O-(2-aminoethyl)oxime

  • Molecular FormulaC15H21F3N2O2
  • Average mass318.335 Da
  • Monoisotopic mass318.155518 Da
  • ChemSpider ID3287

More details:

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

1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime [ACD/Index Name]
2-[({5-Methoxy-1-[4-(trifluormethyl)phenyl]pentyliden}amino)oxy]ethanamin [German] [ACD/IUPAC Name]
2-[({5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino)oxy]ethanamine [ACD/IUPAC Name]
2-[({5-Méthoxy-1-[4-(trifluorométhyl)phényl]pentylidène}amino)oxy]éthanamine [French] [ACD/IUPAC Name]
5-Methoxy-1-[4-(trifluoromethyl)phenyl]-1-pentanone O-(2-aminoethyl)oxime
61718-81-8 [RN]
(2-aminoethoxy)({5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene})amine
(Z)-Fluvoxamine
1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-,O-(2-aminoethyl)oxime, (1E)-
917096-37-8 [RN]
More...

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

O4L1XPO44W [DBID]
Prestwick0_000995 [DBID]
Prestwick1_000995 [DBID]
PubChem Substance ID 329831176 [DBID]
SPBio_002980 [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Organofluoride; Ether; Drug; Anti-Anxiety Agent; Antidepressant; Selective Serotonin Reuptake Inhibitor; Serotonin Uptake Inhibitor; Antidepressant, Second-Generation; Metabolite; Synthetic Compound; Antidepressive Agent, Second-Generation Toxin, Toxin-Target Database T3D2705

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

Density: 1.2±0.1 g/cm3
Boiling Point: 370.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.9±30.7 °C
Index of Refraction: 1.474
Molar Refractivity: 76.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 1.33
ACD/KOC (pH 7.4): 11.82
Polar Surface Area: 57 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 32.4±7.0 dyne/cm
Molar Volume: 273.3±7.0 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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  22.22
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.601E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -6.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1180
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9985  (months      )
   Biowin4 (Primary Survey Model) :   3.1476  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1817
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4508
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 9.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.4386 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.462E+004
      Log Koc:  4.810 

 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 = 1.675 (BCF = 47.36)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.115E+005  hours   (8811 days)
    Half-Life from Model Lake : 2.307E+006  hours   (9.613E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0227          9.71         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.335           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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