ChemSpider 2D Image | Clotiapine | C18H18ClN3S

Clotiapine

  • Molecular FormulaC18H18ClN3S
  • Average mass343.874 Da
  • Monoisotopic mass343.091003 Da
  • ChemSpider ID15510

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218-162-8 [EINECS]
2-Chlor-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]thiazepin [German] [ACD/IUPAC Name]
2-Chloro-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]thiazepine [ACD/IUPAC Name]
2-Chloro-11-(4-méthyl-1-pipérazinyl)dibenzo[b,f][1,4]thiazépine [French] [ACD/IUPAC Name]
2-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]thiazepine
Clotiapine [Wiki]
Dibenzo[b,f][1,4]thiazepine, 2-chloro-11-(4-methyl-1-piperazinyl)- [ACD/Index Name]
S 805C
2058-52-8 [RN]
2-Chloro-11-(4-methyl-1-piperazinyl)dibenzo(b,f)(1,4)thiazepine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0568276 [DBID]
D01597 [DBID]
HF 2159 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2890 (estimated with error: 89) NIST Spectra mainlib_120579
      2683 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 260 C; CAS no: 2058528; 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
      2709 (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: 2058528; 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
    • Retention Index (Normal Alkane):

      2710 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 2058528; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Buydens, L.; Massart, D.L.; Geerlings, P., Relationship Between Gas Chromatographic Behavior and Topological, Physicochemical, and Quantum Chemically Calculated Charge Parameters for Neuroleptica, J. Chromatogr. Sci., 23, 1985, 304-307.) NIST Spectra nist ri
      2705 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 2058528; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 2058528; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2704.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 2058528; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) 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: 483.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.4±31.5 °C
Index of Refraction: 1.691
Molar Refractivity: 98.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 8.18
ACD/KOC (pH 5.5): 57.86
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 193.27
ACD/KOC (pH 7.4): 1366.45
Polar Surface Area: 44 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 257.5±7.0 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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-008  (Modified Grain method)
    Subcooled liquid VP: 6.25E-007 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):  85.66
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  469.14 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.603E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -9.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2672
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0113  (months      )
   Biowin4 (Primary Survey Model) :   2.9630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2639
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4153
 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):  8.33E-005 Pa (6.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  3.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.0935 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.835 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.152E+005
      Log Koc:  5.618 

 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 = 1.919 (BCF = 82.9)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.531E+008  hours   (1.055E+007 days)
    Half-Life from Model Lake : 2.761E+009  hours   (1.15E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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-005        0.853        1000       
   Water     9.41            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.629           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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