ChemSpider 2D Image | Betaxolol | C18H29NO3

Betaxolol

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID2279

More details:



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

(±)-1-(Isopropylamino)-3-[p-(cyclopropylmethoxyethyl)phenoxy]-2-propanol
1-[(4-{2-[(cyclopropylmethyl)oxy]ethyl}phenyl)oxy]-3-[(1-methylethyl)amino]propan-2-ol
1-[4-[2-(Cyclopropylmethoxy)ethyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol
1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)-2-propanol [ACD/IUPAC Name]
1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)-2-propanol [German] [ACD/IUPAC Name]
1-{4-[2-(Cyclopropylméthoxy)éthyl]phénoxy}-3-(isopropylamino)-2-propanol [French] [ACD/IUPAC Name]
1-{4-[2-(Cyclopropylmethoxy)ethyl]phenoxy}-3-(isopropylamino)propan-2-ol
1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-(propan-2-ylamino)propan-2-ol
1-{4-[2-(cyclopropylmethoxy)ethyl]phenoxy}-3-[(1-methylethyl)amino]propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06849 [DBID]
Prestwick0_000382 [DBID]
Prestwick1_000382 [DBID]
PubChem Substance ID 329831176 [DBID]
SPBio_002484 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C07AB05 Wikidata Q794162
      S01ED02 Wikidata Q794162
    • Chemical Class:

      A propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the am ino group is substituted by isopropyl. It is a selective <greek>beta</greek><smallsub>1</smallsub>-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. ChEBI CHEBI:3082
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-B0381
      Betaxolol is a selective beta1 adrenergic receptor blocker used in the treatment of hypertension and glaucoma. MedChem Express
      Betaxolol is a selective beta1 adrenergic receptor blocker used in the treatment of hypertension and glaucoma.; Target: Beta1 Adrenergic Receptor; Betaxolol is a cardioselective beta-adrenergic receptor blocking agent. MedChem Express HY-B0381
      Betaxolol is a selective beta1 adrenergic receptor blocker used in the treatment of hypertension and glaucoma.;Target: Beta1 Adrenergic ReceptorBetaxolol is a cardioselective beta-adrenergic receptor blocking agent. Betaxolol (5 mg/kg via i.p. injection) was administered at 24 and then 44 h following the final chronic cocaine administration. Animals treated with betaxolol during cocaine withdrawal exhibited a significant attenuation of anxiety-like behavior characterized by increased time spent in the open arms and increased entries into the open arms compared to animals treated with only saline during cocaine withdrawal. Betaxolol did not produce anxiolytic-like effects in control animals treated chronically with saline [1]. Betaxolol produces less systemic beta 2- and possibly beta 1-adrenergic receptor blockade than either timolol or levobunolol. Betaxolol may be relatively safer to use in patients with reactive airway disease than either timolol or levobunolol [2]. MedChem Express HY-B0381
      GPCR/G protein MedChem Express HY-B0381
      GPCR/G protein; MedChem Express HY-B0381
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 448.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.7±27.3 °C
Index of Refraction: 1.530
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.83
Polar Surface Area: 51 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 288.0±3.0 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) =  2.98
    Log Kow (Exper. database match) =  2.81
       Exper. Ref:  Recanatini,M (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-008  (Modified Grain method)
    MP  (exp database):  70-72 deg C
    Subcooled liquid VP: 1.95E-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):  450.7
       log Kow used: 2.81 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (exp database)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7530
   Biowin2 (Non-Linear Model)     :   0.5663
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5625  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3149
   Biowin6 (MITI Non-Linear Model):   0.1036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0241
 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):  2.6E-005 Pa (1.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  26.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.2263 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399
      Log Koc:  2.601 

 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 = 0.814 (BCF = 6.512)
       log Kow used: 2.81 (expkow database)

 Volatilization from Water:
    Henry LC:  1.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.08E+009  hours   (2.95E+008 days)
    Half-Life from Model Lake : 7.724E+010  hours   (3.218E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       2.14e-006       1.68         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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