ChemSpider 2D Image | 10-[3-(4-Methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine 5-oxide | C21H24F3N3OS

10-[3-(4-Methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine 5-oxide

  • Molecular FormulaC21H24F3N3OS
  • Average mass423.495 Da
  • Monoisotopic mass423.159210 Da
  • ChemSpider ID140346

More details:

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

10-[3-(4-Methyl-1-piperazinyl)propyl]-2-(trifluormethyl)-10H-phenothiazin-5-oxid [German] [ACD/IUPAC Name]
10-[3-(4-Methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-10H-phenothiazine 5-oxide [ACD/IUPAC Name]
10H-Phenothiazine, 10-(3-(4-methyl-1-piperazinyl)propyl)-2-(trifluoromethyl)-, 5-oxide
10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-2-(trifluoromethyl)-, 5-oxide [ACD/Index Name]
5-Oxyde de 10-[3-(4-méthyl-1-pipérazinyl)propyl]-2-(trifluorométhyl)-10H-phénothiazine [French] [ACD/IUPAC Name]
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine 5-oxide
1549-88-8 [RN]
19146-90-8 [RN]
Trifluoperazine (oxide)
trifluoperazine sulfoxide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 553.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.4±3.0 kJ/mol
Flash Point: 288.2±30.1 °C
Index of Refraction: 1.646
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.10
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 28.86
ACD/KOC (pH 7.4): 262.08
Polar Surface Area: 46 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 303.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.05E-008 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):  5.946
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.180E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -14.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5903
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9859  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.0983  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4650
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5381
 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):  5.4E-006 Pa (4.05E-008 mm Hg)
  Log Koa (Koawin est  ): 17.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  5.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.953 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.8564 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.736E+005
      Log Koc:  5.437 

 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 = 1.521 (BCF = 33.21)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.521E+013  hours   (6.339E+011 days)
    Half-Life from Model Lake :  1.66E+014  hours   (6.915E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       5.52e-009       1.58         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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