ChemSpider 2D Image | Epinastine | C16H15N3

Epinastine

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID3128

More details:



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134507-57-6 [RN]
134507-58-7 [RN]
1H-Dibenz[c,f]imidazo[1,5-a]azepin-3-amine, 9,13b-dihydro- [ACD/Index Name]
5953
5HDI847257
79UN26Y71B
80012-43-7 [RN]
9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amin [German] [ACD/IUPAC Name]
9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine [ACD/IUPAC Name]
9,13b-Dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azépin-3-amine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WAL 801 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      R06AX24 Wikidata Q632405
      S01GX10 Wikidata Q632405
    • Chemical Class:

      A benzazepine that is 6,11-dihydro-5<element>H</element>-dibenzo[<ital>b</ital>,<ital>e</ital>]azepine in which the azepine ring is fused to the <ital>e</ital> side of 4,5-dihydro-1<element>H</element >-imidazol-2-amine. ChEBI CHEBI:51032
    • Bio Activity:

      Epinastine(WAL801) is an antihistamine and mast cell stabilizer that is used in eye drops to treat allergic conjunctivitis. MedChem Express
      Epinastine(WAL801) is an antihistamine and mast cell stabilizer that is used in eye drops to treat allergic conjunctivitis.; Target: Histamine Receptor; Epinastine shows a high affinity to H1-receptors in receptor binding studies in the guinea pig ileum. MedChem Express HY-B0640
      Epinastine(WAL801) is an antihistamine and mast cell stabilizer that is used in eye drops to treat allergic conjunctivitis.;Target: Histamine ReceptorEpinastine shows a high affinity to H1-receptors in receptor binding studies in the guinea pig ileum. Epinastine inhibits histamine-induced reactions in the skin or the lung of rats, dogs and guinea pigs [1]. Epinastine is able to displace specific [3H]NC-5Z binding at low concentrations in the locust nervous tissue. Epinastine binds to the honey bees neuronal octopamine receptor with Ki of 1.1 nM. Epinastine antagonises octopamine-induced cAMP formation in the insect brain [2]. Epinastine causes an inhibition of histamine release from rat peritoneal mast cells induced by both antigen-antibody reaction and compound 48/80. Epinastine is similarly effective in inhibiting compound 48/80-induced histamine release not only from isolated rat peritoneal mast cells but also from rat mesenterial pieces. Epinastine is effective in inhibiting no MedChem Express HY-B0640
      GPCR/G protein MedChem Express HY-B0640
      GPCR/G protein; MedChem Express HY-B0640
      Histamine Receptor MedChem Express HY-B0640

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

Density: 1.3±0.1 g/cm3
Boiling Point: 428.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.7±31.5 °C
Index of Refraction: 1.728
Molar Refractivity: 75.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.65
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.28
Polar Surface Area: 42 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 188.4±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) =  2.54
    Log Kow (Exper. database match) =  3.51
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.54E-007  (Modified Grain method)
    Subcooled liquid VP: 1.6E-005 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):  1.863
       log Kow used: 3.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (exp database)
  Log Kaw used:  -9.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6835
   Biowin2 (Non-Linear Model)     :   0.5114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5734  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0096
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1361
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (Koawin est  ): 12.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  2.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.2524 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.766E+004
      Log Koc:  4.442 

 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 = 2.003 (BCF = 100.6)
       log Kow used: 3.51 (expkow database)

 Volatilization from Water:
    Henry LC:  8.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.106E+008  hours   (4.608E+006 days)
    Half-Life from Model Lake : 1.206E+009  hours   (5.026E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       6.58e-005       1.16         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.86            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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