ChemSpider 2D Image | 10-[2-(1-Methyl-1-oxido-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine | C21H26N2OS2

10-[2-(1-Methyl-1-oxido-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine

  • Molecular FormulaC21H26N2OS2
  • Average mass386.574 Da
  • Monoisotopic mass386.148651 Da
  • ChemSpider ID111156

More details:

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

10-[2-(1-Methyl-1-oxido-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazin [German] [ACD/IUPAC Name]
10-[2-(1-Methyl-1-oxido-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine [ACD/IUPAC Name]
10-[2-(1-Méthyl-1-oxydo-2-pipéridinyl)éthyl]-2-(méthylsulfanyl)-10H-phénothiazine [French] [ACD/IUPAC Name]
10H-Phenothiazine, 10-[2-(1-methyl-1-oxido-2-piperidinyl)ethyl]-2-(methylthio)- [ACD/Index Name]
10-[2-(1-methyl-1-oxidopiperidin-1-ium-2-yl)ethyl]-2-methylsulfanylphenothiazine
103827-30-1 [RN]
10H-Phenothiazine,10-[2-(1-methyl-1-oxido-2-piperidinyl)ethyl]-2-(methylthio)-
Thioridazine N-oxide

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 546.63
ACD/KOC (pH 5.5): 2866.32
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 776.06
ACD/KOC (pH 7.4): 4069.35
Polar Surface Area: 71 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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-019  (Modified Grain method)
    Subcooled liquid VP: 6.01E-016 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):  0.3624
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035746 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.500E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -19.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3578
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0879  (months      )
   Biowin4 (Primary Survey Model) :   3.0006  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2865
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8923
 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):  8.01E-014 Pa (6.01E-016 mm Hg)
  Log Koa (Koawin est  ): 22.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+007 
       Octanol/air (Koa) model:  9.44E+009 
   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 = 256.6416 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.007 Min
   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    :  1.095E+006
      Log Koc:  6.039 

 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: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.389E+017  hours   (3.079E+016 days)
    Half-Life from Model Lake :  8.06E+018  hours   (3.359E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       2.45e-005       1            1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.615           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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