ChemSpider 2D Image | mesoridazine | C21H26N2OS2

mesoridazine

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

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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]
2019
5588-33-0 [RN]
5XE4NWM740
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS031800 [DBID]
AIDS-031800 [DBID]
C07143 [DBID]
D02671 [DBID]
HSDB 3357 [DBID]
NC 123 [DBID]
NC-123 [DBID]
NCI60_001547 [DBID]
NSC 186066 [DBID]
NSC186066 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N05AC03 Wikidata Q6821618
    • Chemical Class:

      A phenothiazine substituted at position 2 (<ital>para</ital> to the S atom) by a methylsulfinyl group, and on the nitrogen by a 2-(1-methylpiperidin-2-yl)ethyl group. ChEBI CHEBI:6780
  • Gas Chromatography
    • Retention Index (Kovats):

      3325 (estimated with error: 89) NIST Spectra mainlib_247076, replib_119661, replib_247077
    • Retention Index (Normal Alkane):

      3319.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 22 min; Start time: 1 min; CAS no: 5588330; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Manca, D.; Ferron, L.; Weber, J-P., A System for Toxicological Screening by Capillary Gas Chromatography with Use of Drug Retention Index Based on Nitrogen-Containing Reference Compounds, Clin. Chem., 35(4), 1989, 601-607.) NIST Spectra nist ri
      3370.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 5588330; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri
      3362.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 70 0C (0.7 min) ^ 20 0C/min -> 140 0C ^ 10 0C/min -> 290 0C (9.5 min); CAS no: 5588330; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Ojanpera, I.; Vartiovaara, J.; Vuori, E.; Sunila, P., The advantage of dual-column approach and retention indices combined with refined reporting in gas chromatographic drug screening, J. Hi. Res. Chromatogr., 19, 1996, 313-321.) NIST Spectra nist ri
      3357.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: .5 K/min; Start T: 100 C; End T: 310 C; End time: 10 min; Start time: 2 min; CAS no: 5588330; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Drummer, O.H.; Horomidis, S.; Kourtis, S.K.; Syrjanen, M.L.; Tippet, P., Capillary gas chromatographic drug screen for use in forensic toxicology, J. Anal. Toxicol., 18, 1994, 134-138.) NIST Spectra nist ri
    • Retention Index (Linear):

      3326 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 295 C; CAS no: 5588330; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Anderson, W.H.; Stafford, D.T., Applications of capillary gas chromatography in routine toxicological analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 247-254.) NIST Spectra nist ri

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

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




                    

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