ChemSpider 2D Image | THIORIDAZINE 5-SULFOXIDE | C21H26N2OS2

THIORIDAZINE 5-SULFOXIDE

  • Molecular FormulaC21H26N2OS2
  • Average mass386.574 Da
  • Monoisotopic mass386.148651 Da
  • ChemSpider ID22902

More details:

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

10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazin-5-oxid [German] [ACD/IUPAC Name]
10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine 5-oxide [ACD/IUPAC Name]
10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-, 5-oxide
10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-, 5-oxide [ACD/Index Name]
5-Oxyde de 10-[2-(1-méthyl-2-pipéridinyl)éthyl]-2-(méthylsulfanyl)-10H-phénothiazine [French] [ACD/IUPAC Name]
7776-05-8 [RN]
THIORIDAZINE 5-SULFOXIDE
08/05/7776
10-(2-(1-METHYL-2-PIPERIDYL)ETHYL)-2-(METHYLTH*)
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine 5-oxide
More...

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

UNII:YI69B9MW63 [DBID]
YI69B9MW63 [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: 563.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.3±30.1 °C
    Index of Refraction: 1.695
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.62
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 3.80
    ACD/KOC (pH 7.4): 19.54
    Polar Surface Area: 68 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 68.1±5.0 dyne/cm
    Molar Volume: 295.8±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-011  (Modified Grain method)
    Subcooled liquid VP: 9.68E-009 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):  0.7223
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.479E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -13.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1530
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8353  (months      )
   Biowin4 (Primary Survey Model) :   2.7140  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3591
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5294
 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):  1.29E-006 Pa (9.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  1.08E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 382.6416 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.126 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.566E+005
      Log Koc:  5.195 

 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 = 2.553 (BCF = 357.5)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+012  hours   (5.081E+010 days)
    Half-Life from Model Lake :  1.33E+013  hours   (5.543E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       5.8e-007        0.671        1000       
   Water     8.17            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.27            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement