ChemSpider 2D Image | mesoridazine | C21H26N2OS2

mesoridazine

  • Molecular FormulaC21H26N2OS2
  • Average mass386.574 Da
  • Monoisotopic mass386.148651 Da
  • ChemSpider ID3936

More details:



Featured data source



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

10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfinyl)-10H-phenothiazin [German] [ACD/IUPAC Name]
10-[2-(1-Methyl-2-piperidinyl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine [ACD/IUPAC Name]
10-[2-(1-Méthyl-2-pipéridinyl)éthyl]-2-(méthylsulfinyl)-10H-phénothiazine [French] [ACD/IUPAC Name]
10-[2-(1-Methylpiperidin-2-yl)ethyl]-2-(methylsulfinyl)-10H-phenothiazine
10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylsulfinyl)-
10H-Phenothiazine, 10-[2- (1-methyl-2-piperidinyl)ethyl]-2-(methylsulfinyl)-
10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylsulfinyl)- [ACD/Index Name]
5588-33-0 [RN]
mesoridazina [Spanish] [INN]
More...

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

2019 [DBID]
5XE4NWM740 [DBID]
UNII:5XE4NWM740 [DBID]
AIDS031800 [DBID]
AIDS-031800 [DBID]
C07143 [DBID]
D02671 [DBID]
HSDB 3357 [DBID]
NC 123 [DBID]
NC-123 [DBID]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 298.9±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: 3.97
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.46
    ACD/LogD (pH 7.4): 1.92
    ACD/BCF (pH 7.4): 4.52
    ACD/KOC (pH 7.4): 21.31
    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) =  5.63
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  517.65  (Adapted Stein & Brown method)
        Melting Pt (deg C):  220.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.9E-011  (Modified Grain method)
        Subcooled liquid VP: 9.79E-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):  0.04517
           log Kow used: 5.63 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  119.43 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]:  8.896E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.63  (KowWin est)
      Log Kaw used:  -13.413  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.043
          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):  1.31E-006 Pa (9.79E-009 mm Hg)
      Log Koa (Koawin est  ): 19.043
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.3 
           Octanol/air (Koa) model:  2.71E+006 
       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 = 291.8927 E-12 cm3/molecule-sec
          Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    26.383 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    :  1.465E+005
          Log Koc:  5.166 
    
     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 = 3.639 (BCF = 4353)
           log Kow used: 5.63 (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:              89.71  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.96  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       3.76e-007       0.879        1000       
       Water     3.54            1.44e+003    1000       
       Soil      57.9            2.88e+003    1000       
       Sediment  38.6            1.3e+004     0          
         Persistence Time: 4.54e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement