ChemSpider 2D Image | Flupentixol | C23H25F3N2OS

Flupentixol

  • Molecular FormulaC23H25F3N2OS
  • Average mass434.518 Da
  • Monoisotopic mass434.163971 Da
  • ChemSpider ID4445173
  • Double-bond stereo - Double-bond stereo


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Flupentixol [INN] [Wiki]
(Z)-flupentixol
1-Piperazineethanol, 4-[(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]- [ACD/Index Name]
1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]- [ACD/Index Name]
2-(4-{(3Z)-3-[2-(Trifluormethyl)-9H-thioxanthen-9-yliden]propyl}-1-piperazinyl)ethanol [German] [ACD/IUPAC Name]
2-(4-{(3Z)-3-[2-(Trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}-1-piperazinyl)ethanol [ACD/IUPAC Name]
2-(4-{(3Z)-3-[2-(Trifluorométhyl)-9H-thioxanthén-9-ylidène]propyl}-1-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
2-(4-{(3Z)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperazin-1-yl)ethanol
220-304-9 [EINECS]
258-756-4 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS115423 [DBID]
AIDS-115423 [DBID]
C11191 [DBID]
D01044 [DBID]
LC 44 [DBID]
N 7009 [DBID]
nchembio873-comp7 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      3152 (estimated with error: 89) NIST Spectra mainlib_247134, replib_120139
    • Retention Index (Normal Alkane):

      3052.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 2709560; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 554.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 289.3±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 33.20
ACD/KOC (pH 5.5): 137.29
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1061.23
ACD/KOC (pH 7.4): 4387.90
Polar Surface Area: 52 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 332.5±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) =  4.07
    Log Kow (Exper. database match) =  4.51
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  4.25
       Exper. Ref:  Sangster (1993)
    Log Kow (Exper. database match) =  4.25
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 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):  0.3461
       log Kow used: 4.25 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.735E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (exp database)
  Log Kaw used:  -13.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.023
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2315
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3763  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4999  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1967
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2985
 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):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 18.023
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  2.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.5078 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+006
      Log Koc:  6.044 

 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 = 1.923 (BCF = 83.66)
       log Kow used: 4.25 (expkow database)

 Volatilization from Water:
    Henry LC:  4.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.955E+012  hours   (1.231E+011 days)
    Half-Life from Model Lake : 3.224E+013  hours   (1.343E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       7.47e-006       0.151        1000       
   Water     3.83            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.14            3.89e+004    0          
     Persistence Time: 8.3e+003 hr




                    

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