ChemSpider 2D Image | fluphenazine sulfoxide | C22H26F3N3O2S

fluphenazine sulfoxide

  • Molecular FormulaC22H26F3N3O2S
  • Average mass453.521 Da
  • Monoisotopic mass453.169769 Da
  • ChemSpider ID2300812

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

1674-76-6 [RN]
1-Piperazineethanol, 4-[3-[5-oxido-2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]- [ACD/Index Name]
2-(4-{3-[5-Oxido-2-(trifluormethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol [German] [ACD/IUPAC Name]
2-(4-{3-[5-Oxido-2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol [ACD/IUPAC Name]
2-(4-{3-[5-Oxydo-2-(trifluorométhyl)-10H-phénothiazin-10-yl]propyl}-1-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
fluphenazine sulfoxide
10-(3-(4-(2-Hydroxyethyl)piperazin-1-yl)propyl)-2-(trifluoromethyl)-10H-phenothiazine 5-oxide
1287047-37-3 [RN]
1-Piperazineethanol, 4-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)-, S-oxide
2-[4-[3-[5-Oxo-2-(trifluoromethyl)-10H-5λ4-phenothiazin-10-yl]propyl]piperazin-1-yl]ethanol (Fluphenazine S-Oxide)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7V73CQS9VA [DBID]
UNII:7V73CQS9VA [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 615.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 326.0±31.5 °C
    Index of Refraction: 1.655
    Molar Refractivity: 116.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.23
    ACD/LogD (pH 7.4): 2.16
    ACD/BCF (pH 7.4): 21.38
    ACD/KOC (pH 7.4): 250.88
    Polar Surface Area: 66 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 67.4±5.0 dyne/cm
    Molar Volume: 316.4±5.0 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-014  (Modified Grain method)
    Subcooled liquid VP: 6.05E-012 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):  26.12
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.471E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -18.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4458
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0795  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1845  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2948
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2738
 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):  8.07E-010 Pa (6.05E-012 mm Hg)
  Log Koa (Koawin est  ): 20.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.72E+003 
       Octanol/air (Koa) model:  1.27E+008 
   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 = 176.4365 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.95E+004
      Log Koc:  4.470 

 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 = 0.121 (BCF = 1.323)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.247E+017  hours   (1.353E+016 days)
    Half-Life from Model Lake : 3.542E+018  hours   (1.476E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       4.32e-009       1.45         1000       
   Water     25.9            4.32e+003    1000       
   Soil      74              8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.78e+003 hr

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