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(Z)-Fluvoxamine

Molecular FormulaC₁₅H₂₁F₃N₂O₂
Average mass318.335 Da
Monoisotopic mass318.155518 Da
ChemSpider ID4514696

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

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

(Z)-Fluvoxamine

1-Pentanone, 5-methoxy-1-[4-(trifluoromethyl)phenyl]-, O-(2-aminoethyl)oxime, (1Z)- [ACD/Index Name]

2-{[(Z)-{5-Methoxy-1-[4-(trifluormethyl)phenyl]pentyliden}amino]oxy}ethanamin [German] [ACD/IUPAC Name]

2-{[(Z)-{5-Methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene}amino]oxy}ethanamine [ACD/IUPAC Name]

2-{[(Z)-{5-Méthoxy-1-[4-(trifluorométhyl)phényl]pentylidène}amino]oxy}éthanamine [French] [ACD/IUPAC Name]

89035-92-7 [RN]

FLUVOXAMINE, (Z)-

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

(E)-5-Methoxy-1-(4-(trifluoromethyl)phenyl)pentan-1-one O-(2-aminoethyl) oxime

(Z) FLUVOXAMINE

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

4E72PH61HL [DBID]

Lopac-F-2802 [DBID]

NCGC00015431-01 [DBID]

NCGC00015431-02 [DBID]

NCGC00021870-02 [DBID]

Tocris-1033 [DBID]

UNII:4E72PH61HL [DBID]

UNII-4E72PH61HL [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  121.25 °C Jean-Claude Bradley Open Melting Point Dataset 16236

Gas Chromatography

Retention Index (Kovats):

2025 (estimated with error: 89) NIST Spectra mainlib_250692, replib_379650, replib_247324

Retention Index (Normal Alkane):

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

Click to predict properties on the Chemicalize site

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(Z)-Fluvoxamine

More details:

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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