ChemSpider 2D Image | Zotepine | C18H18ClNOS

Zotepine

  • Molecular FormulaC18H18ClNOS
  • Average mass331.860 Da
  • Monoisotopic mass331.079773 Da
  • ChemSpider ID5534

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2-[(8-Chlordibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-[(8-chlorodibenzo[b,f]-thiepin-10-yl)oxy]-N,N-dimethylethanamine
2-[(8-Chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine [ACD/IUPAC Name]
2-[(8-Chlorodibenzo[b,f]thiépin-10-yl)oxy]-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
26615-21-4 [RN]
2-Chloro-11-(2-dimethylaminoethoxy)dibenzo[b,f]thiepine
4112
Ethanamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl- [ACD/Index Name]
Lodopin [Trade name]
MFCD00868143
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1435710 [DBID]
D01321 [DBID]
FR-1314 [DBID]
UN 2811 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N05AX11 Wikidata Q226905
    • Bio Activity:

      5-HT Receptors Tocris Bioscience 3996
      5-HT2 Receptors Tocris Bioscience 3996
      5-HT2A receptor and dopamine D2 receptor antagonist (Ki values are 0.69 and 2.3 nM respectively). Also a potent histamine H1 receptor antagonist (IC50 = 8.0 nM). Atypical antipsychotic; exhibits antid epressive and anxiolytic effects in vivo. Tocris Bioscience 3996
      5-HT2A receptor and dopamine D2 receptor antagonist (Ki values are 0.69 and 2.3 nM respectively). Also a potent histamine H1 receptor antagonist (IC50 = 8.0 nM). Atypical antipsychotic; exhibits antidepressive and anxiolytic effects in vivo. Tocris Bioscience 3996
      5-HT2A/D2 antagonist; atypical antipsychotic Tocris Bioscience 3996
      7-TM Receptors Tocris Bioscience 3996
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2598.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 26615214; Active phase: DB-5; Data type: Normal alkane RI; Authors: Kamizono, A.; Inotsume, N.; Miyamoto, K.; Ueda, K.; Miyakawa, T.; Arimoto, H.; Nakano, M., Determination of sultopride and tiapride in serum by gas chromatography using a surface ionisation detector, J. Chromatogr., 567, 1991, 113-120.) 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: 478.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±28.7 °C
Index of Refraction: 1.656
Molar Refractivity: 95.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 10.51
ACD/KOC (pH 5.5): 28.96
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 350.57
ACD/KOC (pH 7.4): 965.76
Polar Surface Area: 38 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 259.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-007  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  18.91
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.744 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.164E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0745
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0291  (months      )
   Biowin4 (Primary Survey Model) :   2.9706  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2001
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2937
 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):  0.000493 Pa (3.7E-006 mm Hg)
  Log Koa (Koawin est  ): 11.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00608 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.18 
       Mackay model           :  0.327 
       Octanol/air (Koa) model:  0.683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 374.1186 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.585 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.715832 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.875 Min
   Fraction sorbed to airborne particulates (phi): 0.254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.643E+004
      Log Koc:  4.422 

 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 = 2.575 (BCF = 375.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.687E+005  hours   (1.119E+004 days)
    Half-Life from Model Lake : 2.931E+006  hours   (1.221E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.00625         0.31         1000       
   Water     11.5            1.44e+003    1000       
   Soil      82.1            2.88e+003    1000       
   Sediment  6.33            1.3e+004     0          
     Persistence Time: 1.95e+003 hr




                    

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