ChemSpider 2D Image | 2-(4-Oxido-4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol | C22H26F3N3O2S

2-(4-Oxido-4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol

  • Molecular FormulaC22H26F3N3O2S
  • Average mass453.521 Da
  • Monoisotopic mass453.169769 Da
  • ChemSpider ID8497140

More details:






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

1-Piperazineethanol, 4-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]-, 4-oxide [ACD/Index Name]
2-(4-Oxido-4-{3-[2-(trifluormethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol [German] [ACD/IUPAC Name]
2-(4-Oxido-4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-1-piperazinyl)ethanol [ACD/IUPAC Name]
2-(4-Oxydo-4-{3-[2-(trifluorométhyl)-10H-phénothiazin-10-yl]propyl}-1-pipérazinyl)éthanol [French] [ACD/IUPAC Name]
76005-59-9 [RN]
Fluphenazine-N(4')-oxide

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 35.71
ACD/KOC (pH 5.5): 398.29
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.47
ACD/KOC (pH 7.4): 607.47
Polar Surface Area: 69 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-021  (Modified Grain method)
    Subcooled liquid VP: 1.12E-017 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):  133.4
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.318E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -24.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2411
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3321  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4710  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2222
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6367
 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):  1.49E-015 Pa (1.12E-017 mm Hg)
  Log Koa (Koawin est  ): 25.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+009 
       Octanol/air (Koa) model:  1.11E+013 
   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 = 183.9906 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 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    :  2.094E+005
      Log Koc:  5.321 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.966E+023  hours   (8.19E+021 days)
    Half-Life from Model Lake : 2.144E+024  hours   (8.935E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.55e-009       1.4          1000       
   Water     46.1            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.73e+003 hr




                    

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