ChemSpider 2D Image | Loxapine | C18H18ClN3O

Loxapine

  • Molecular FormulaC18H18ClN3O
  • Average mass327.808 Da
  • Monoisotopic mass327.113831 Da
  • ChemSpider ID3827

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

1977-10-2 [RN]
217-835-3 [EINECS]
2610
2-Chlor-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]oxazepin [German] [ACD/IUPAC Name]
2-Chlor-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepin
2-Chloro-11-(4-methyl-1-piperazinyl)dibenzo[b,f][1,4]oxazepine [ACD/IUPAC Name]
2-Chloro-11-(4-méthyl-1-pipérazinyl)dibenzo[b,f][1,4]oxazépine [French] [ACD/IUPAC Name]
2-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f][1,4]oxazepine
2-chloro-11-(4-méthylpipérazin-1-yl)dibenzo[b,f][1,4]oxazépine
Dibenz(b,f)(1,4)oxazepine, 2-chloro-11-(4-methyl-1-piperazinyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0626753 [DBID]
C07104 [DBID]
CL 62362 [DBID]
CL-62362 [DBID]
CL-71563 [DBID]
D02340 [DBID]
DivK1c_006919 [DBID]
HF 3170 [DBID]
HSDB 3111 [DBID]
KBio1_001863 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      N05AH01 Wikidata Q58614
    • Bio Activity:

      5-HT Receptor MedChem Express HY-17390
      GPCR/G protein MedChem Express HY-17390
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-17390
      Loxapine Succinate is a D2DR and D4DR inhibitor, serotonergic receptor antagonist and also a dibenzoxazepine anti-psychotic agent. MedChem Express
      Loxapine Succinate is a D2DR and D4DR inhibitor, serotonergic receptor antagonist and also a dibenzoxazepine anti-psychotic agent.; IC50 value: ; Target: D2DR/D4DR; 5-HT receptor; in vitro: In the presence of Loxapine, [3H]ketanserin binds to 5-HT2 receptor in Frontal cortex of brain in human and bovine with ki value of 6.2 nM and 6.6 nM, respectively. MedChem Express HY-17390
  • Gas Chromatography
    • Retention Index (Kovats):

      2737 (estimated with error: 89) NIST Spectra mainlib_246942, replib_335113, replib_247689
    • Retention Index (Normal Alkane):

      2577.2 (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: 1977102; 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
      2530 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 1977102; 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
    • Retention Index (Linear):

      2542 (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: 1977102; 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: 458.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.1±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 92.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 28.41
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 90.26
ACD/KOC (pH 7.4): 776.00
Polar Surface Area: 28 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 249.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  297.1
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1872.5 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 :   2.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4067
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9886  (months      )
   Biowin4 (Primary Survey Model) :   3.0633  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0209
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2373
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.8932 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.012 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.990830 E-17 cm3/molecule-sec
      Half-Life =     1.157 Days (at 7E11 mol/cm3)
      Half-Life =     27.759 Hrs
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.444E+004
      Log Koc:  4.975 

 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 = 1.518 (BCF = 32.98)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.146E+007  hours   (2.144E+006 days)
    Half-Life from Model Lake : 5.614E+008  hours   (2.339E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000175        0.809        1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.216           1.3e+004     0          
     Persistence Time: 2.61e+003 hr




                    

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