ChemSpider 2D Image | Azelastine | C22H24ClN3O

Azelastine

  • Molecular FormulaC22H24ClN3O
  • Average mass381.898 Da
  • Monoisotopic mass381.160797 Da
  • ChemSpider ID2180

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

1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)- [ACD/Index Name]
4-(4-Chlorbenzyl)-2-(1-methyl-4-azepanyl)-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-2-(1-méthyl-4-azépanyl)-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-2-(1-methyl-4-azepanyl)-1(2H)-phthalazinone [ACD/IUPAC Name]
4-(4-Chlorobenzyl)-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one
4-(p-Chlorobenzyl)-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone
4-(p-Chlorobenzyl)-2-(N-methylperhydroazepin-4-yl)-1(2H)-phthalazinone
4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)phthalazin-1(2H)-one
4-[(4-Chlorophenyl)methyl]-2-(hexahydro-1-methyl-1H-azepin-4-yl)-1(2H)-phthalazinone
4074
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

434T9969GH [DBID]
7Y9YE1DOYQ [DBID]
A 5610 [DBID]
A-5610 [DBID]
BRN 0900747 [DBID]
C07768 [DBID]
E-0659 [DBID]
KBio3_002992 [DBID]
SPBio_000657 [DBID]
Spectrum2_000649 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 099439
      R01AC03 Wikidata Q419820
      R06AX19 Wikidata Q419820
      S01GX07 Wikidata Q419820
    • Chemical Class:

      A phthalazine compound having an oxo substituent at the 1-position, a 1-methylazepan-4-yl group at the 2-position and a 4-chlorobenzyl substituent at the 4-position. ChEBI CHEBI:2950
    • Bio Activity:

      Azelastine is a potent, second-generation, selective, histamine antagonist. MedChem Express
      Azelastine is a potent, second-generation, selective, histamine antagonist.; Target: Histamine Receptor; Azelastine is a selective H(1)-receptor antagonist that inhibits histamine release and interferes with activation of several other mediators of allergic inflammation. MedChem Express HY-B0462A
      Azelastine is a potent, second-generation, selective, histamine antagonist.;Target: Histamine ReceptorAzelastine is a selective H(1)-receptor antagonist that inhibits histamine release and interferes with activation of several other mediators of allergic inflammation. Azelastine can inhibit CHMCs activation and release of IL-6, tryptase, and histamine. On an equimolar basis, azelastine was a more potent inhibitor than olopatadine [1]. Topical azelastine progressively improved itching and conjunctival redness in PAC patients compared to placebo and was at least as effective as levocabastine. Rapid relief is consistent with H(1)-receptor antagonist action, while continued improvement up to 6 weeks may be consistent with mechanisms involving other mediators of allergic inflammation [2]. Azelastine nasal spray was reported to control all rhinitis symptoms, including nasal congestion, regardless of rhinitis diagnosis during the 2-week study period. Patients with seasonal allergic rhinit MedChem Express HY-B0462A
      GPCR/G protein MedChem Express HY-B0462A
      GPCR/G protein; MedChem Express HY-B0462A
      Histamine Receptor MedChem Express HY-B0462A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 533.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±32.9 °C
Index of Refraction: 1.642
Molar Refractivity: 110.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 4.92
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 13.77
ACD/KOC (pH 7.4): 65.59
Polar Surface Area: 36 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 304.6±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-011  (Modified Grain method)
    Subcooled liquid VP: 7.29E-009 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):  0.05127
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -10.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2327
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8190  (months      )
   Biowin4 (Primary Survey Model) :   2.7749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3812
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1665
 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):  9.72E-007 Pa (7.29E-009 mm Hg)
  Log Koa (Koawin est  ): 16.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  1.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.6415 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.936E+005
      Log Koc:  5.900 

 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 = 3.707 (BCF = 5094)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.452E+009  hours   (1.855E+008 days)
    Half-Life from Model Lake : 4.857E+010  hours   (2.024E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.000133        2.03         1000       
   Water     3.22            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  41.1            1.3e+004     0          
     Persistence Time: 4.71e+003 hr




                    

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