ChemSpider 2D Image | Thiethylperazine | C22H29N3S2

Thiethylperazine

  • Molecular FormulaC22H29N3S2
  • Average mass399.616 Da
  • Monoisotopic mass399.180298 Da
  • ChemSpider ID5245

More details:

Featured data source
The Merck Index Online

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

10H-Phenothiazine, 2-(ethylthio)-10-(3-(4-methyl-1-piperazinyl)propyl)-
10H-Phenothiazine, 2-(ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]- [ACD/Index Name]
1179-69-7 [RN]
2-(Ethylsulfanyl)-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazin [German] [ACD/IUPAC Name]
2-(Ethylsulfanyl)-10-[3-(4-methyl-1-piperazinyl)propyl]-10H-phenothiazine [ACD/IUPAC Name]
2-(Éthylsulfanyl)-10-[3-(4-méthyl-1-pipérazinyl)propyl]-10H-phénothiazine [French] [ACD/IUPAC Name]
2-(Ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
2-(Ethylthio)-10-[3-(4-methyl-1-piperazinyl)propyl]phenothiazine
214-648-9 [EINECS]
215-819-0 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1034 [DBID]
AIDS044775 [DBID]
AIDS-044775 [DBID]
C07132 [DBID]
D02354 [DBID]
GS-95 [DBID]
HSDB 3400 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      3355 (estimated with error: 89) NIST Spectra mainlib_298783, replib_247098, replib_248158, replib_116834
      3205 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 5 min; Start time: 3 min; CAS no: 1420559; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maurer, H.; Pfleger, K., Identification of phenothiazine antihistamines and their metabolites in urine, Arch. Toxicol., 62, 1988, 185-191.) NIST Spectra nist ri
      3240 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 280 C; CAS no: 1420559; Active phase: SE-30; Carrier gas: N2; Substrate: 1% se-30 on Anachrom ABS(80-100mesh); Data type: Kovats RI; Authors: Musumarra, G.; Scarlata, G.; Romano, G.; Cappello, G.; Clementi, S.; Giulietti, G., Qualitative organic analysis. Part 2. Identification of drugs by principal components analysis of standardized TLC data in four eluent systems and of retention indices on SE 30, J. Anal. Toxicol., 11, 1987, 154-163.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      3247 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; End T: 300 C; CAS no: 1420559; Active phase: SE-30; Carrier gas: Nitrogen; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: MHA, Directorate of ForensicScience., Forensic Toxicology, 9999., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1420559; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
      3206.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 280 C; CAS no: 1420559; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hattori, H.; Yamamoto, S.; Iwata, M.; Takashima, E.; Yamada, T., Sensitive determination of phenothiazines in body fluids by gas chromatography with surface ionization detection, J. Chromatogr., 579, 1992, 247-252.) NIST Spectra nist ri
      3238.5 (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: 1420559; 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

    • Retention Index (Linear):

      3210 (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: 1420559; 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, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 559.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 292.4±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 121.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 28.70
ACD/KOC (pH 5.5): 84.26
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1481.84
ACD/KOC (pH 7.4): 4351.27
Polar Surface Area: 60 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 321.5±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) =  5.24
    Log Kow (Exper. database match) =  5.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-009  (Modified Grain method)
    MP  (exp database):  62-64 deg C
    BP  (exp database):  227 @ 0.01 mm Hg deg C
    Subcooled liquid VP: 2E-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):  0.05838
       log Kow used: 5.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0221 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.142E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (exp database)
  Log Kaw used:  -12.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0585
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5517  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4072  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3963
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5917
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 18.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  2.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 406.2345 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.957 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.042E+006
      Log Koc:  6.018 

 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 = 3.466 (BCF = 2922)
       log Kow used: 5.41 (expkow database)

 Volatilization from Water:
    Henry LC:  5.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.094E+011  hours   (8.724E+009 days)
    Half-Life from Model Lake : 2.284E+012  hours   (9.517E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       1.64e-008       0.632        1000       
   Water     2.14            4.32e+003    1000       
   Soil      73.1            8.64e+003    1000       
   Sediment  24.7            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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