ChemSpider 2D Image | piflutixol | C24H25F4NOS

piflutixol

  • Molecular FormulaC24H25F4NOS
  • Average mass451.520 Da
  • Monoisotopic mass451.159302 Da
  • ChemSpider ID4585253

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(1-{(3E)-3-[6-Fluor-2-(trifluormethyl)-9H-thioxanthen-9-yliden]propyl}-4-piperidinyl)ethanol [German] [ACD/IUPAC Name]
2-(1-{(3E)-3-[6-Fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}-4-piperidinyl)ethanol [ACD/IUPAC Name]
2-(1-{(3E)-3-[6-Fluoro-2-(trifluorométhyl)-9H-thioxanthén-9-ylidène]propyl}-4-pipéridinyl)éthanol [French] [ACD/IUPAC Name]
2-(1-{(3E)-3-[6-Fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}piperidin-4-yl)ethanol
4-Piperidineethanol, 1-[(3E)-3-[6-fluoro-2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl]- [ACD/Index Name]
54341-02-5 [RN]
piflutixol [INN]
1-(3-(6-Fluoro-2-(trifluoromethyl)thioxanthen-9-ylidene)propyl)-4-piperidineethanol
2-(1-{3-[(9E)-6-FLUORO-2-(TRIFLUOROMETHYL)-9H-THIOXANTHEN-9-YLIDENE]PROPYL}PIPERIDIN-4-YL)ETHAN-1-OL
2-(1-{3-[(9E)-6-FLUORO-2-(TRIFLUOROMETHYL)THIOXANTHEN-9-YLIDENE]PROPYL}PIPERIDIN-4-YL)ETHANOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3861 [DBID]
F52O5YF6CA [DBID]
NSC312907 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 274.1±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 117.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 28.07
ACD/KOC (pH 5.5): 56.48
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 789.05
ACD/KOC (pH 7.4): 1587.51
Polar Surface Area: 49 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 345.6±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) =  6.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  0.003449
       log Kow used: 6.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.531E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -10.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8444
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1866  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7768  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1408
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0888
 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):  2.67E-008 Pa (2E-010 mm Hg)
  Log Koa (Koawin est  ): 16.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  7.78E+003 
   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 = 149.2906 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 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    :  4.224E+006
      Log Koc:  6.626 

 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 = 3.631 (BCF = 4271)
       log Kow used: 6.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.457E+008  hours   (2.274E+007 days)
    Half-Life from Model Lake : 5.953E+009  hours   (2.48E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.39  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.62  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       0.000701        0.153        1000       
   Water     1.06            4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1e+004 hr

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