ChemSpider 2D Image | Mequitazine | C20H22N2S

Mequitazine

  • Molecular FormulaC20H22N2S
  • Average mass322.467 Da
  • Monoisotopic mass322.150360 Da
  • ChemSpider ID3926

More details:






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

10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazin [German] [ACD/IUPAC Name]
10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine [ACD/IUPAC Name]
10-(1-Azabicyclo[2.2.2]oct-3-ylméthyl)-10H-phénothiazine [French] [ACD/IUPAC Name]
10H-Phenothiazine, 10- (1-azabicyclo[2.2.2]oct-3-ylmethyl)-
10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)- [ACD/Index Name]
249-521-7 [EINECS]
29216-28-2 [RN]
3672
Butix
Levomequitazine [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05VP796JC6 [DBID]
BRN 1150945 [DBID]
C12755 [DBID]
CCRIS 4693 [DBID]
D01324 [DBID]
LM 209 [DBID]
LM-209 [DBID]
NCI60_002566 [DBID]
NSC 303612 [DBID]
NSC303612 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2722 (estimated with error: 89) NIST Spectra mainlib_120802
      2765 (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: 29216282; 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
      2804 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 250 C; CAS no: 29216282; Active phase: SPB-1; Carrier gas: He; Data type: Kovats RI; Authors: Lora-Tamayo, C.; Rams, M.A.; Chacon, J.M.R., Gas Chromatographic Data for 187 Nitrogen- or Phosphorus-Containing Drugs and Metabolites of Toxicological Interest Analysed on Methyl Silicone Capillary Columns, J. Chromatogr., 374, 1986, 73-85.) 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: 469.4±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±22.9 °C
Index of Refraction: 1.707
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 2.15
ACD/KOC (pH 5.5): 7.96
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 19.70
Polar Surface Area: 32 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 62.1±5.0 dyne/cm
Molar Volume: 251.8±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-007  (Modified Grain method)
    MP  (exp database):  130.5 deg C
    Subcooled liquid VP: 1.3E-006 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):  0.1046
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.624E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -8.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1835
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9770  (months      )
   Biowin4 (Primary Survey Model) :   2.8065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1782
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5722
 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):  0.000173 Pa (1.3E-006 mm Hg)
  Log Koa (Koawin est  ): 13.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0173 
       Octanol/air (Koa) model:  12.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.385 
       Mackay model           :  0.581 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.7979 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.522E+005
      Log Koc:  5.402 

 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 = 3.660 (BCF = 4567)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.652E+006  hours   (1.938E+005 days)
    Half-Life from Model Lake : 5.075E+007  hours   (2.115E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00078         1.07         1000       
   Water     3.48            1.44e+003    1000       
   Soil      56.5            2.88e+003    1000       
   Sediment  40              1.3e+004     0          
     Persistence Time: 4.5e+003 hr




                    

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