ChemSpider 2D Image | Bambuterol | C18H29N3O5

Bambuterol

  • Molecular FormulaC18H29N3O5
  • Average mass367.440 Da
  • Monoisotopic mass367.210724 Da
  • ChemSpider ID49466

More details:

Featured data source
The Merck Index Online

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

Bambuterol [BAN] [INN] [Wiki]
(±)-5-[2-(tert-Butylamino)-1-hydroxyethyl]-m-phenylene Bis(dimethylcarbamate)
(±)-Bambuterol
1-[Bis(3',5'-N,N-dimethylcarbamoyloxy)phenyl]-2-N-tert-butylaminoethanol
5-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}-1,3-phenylen-bis(dimethylcarbamat) [German] [ACD/IUPAC Name]
5-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}-1,3-phenylene bis(dimethylcarbamate) [ACD/IUPAC Name]
81732-65-2 [RN]
BAMBUTEROL, (R)-
BAMBUTEROL, (S)-
Bambuterolum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5304 [DBID]
8158052 [DBID]
KWD-2183 [DBID]
Prestwick0_000361 [DBID]
Prestwick1_000361 [DBID]
SPBio_002402 [DBID]
U44CBZ5I3E [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      R03CC12 Wikidata Q3633651

    • Chemical Class:

      A carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding <element>N</element>,<element>N</element>-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. ChEBI CHEBI:553827
      A carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting ; beta-adrenoceptor agonist used in th e treatment of asthma, it is a prodrug for terbutaline. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:553827
      A carbamate ester that is terbutaline in which both of the phenolic hydroxy groups have been protected as the corresponding N,N-dimethylcarbamates. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. ChEBI CHEBI:553827

    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-17501
      Bambuterol is a long acting beta-adrenoceptor agonist (LABA) used in the treatment of asthma; it also is a prodrug of terbutaline. MedChem Express
      Bambuterol is a long acting beta-adrenoceptor agonist (LABA) used in the treatment of asthma; it also is a prodrug of terbutaline.; IC50 value:; Target: beta-adrenoceptor agonist; Bambuterol is contraindicated in pregnancy and in people with seriously impaired liver function. MedChem Express HY-17501
      Bambuterol is a long acting beta-adrenoceptor agonist (LABA) used in the treatment of asthma; it also is a prodrug of terbutaline.;IC50 value:;Target: beta-adrenoceptor agonistBambuterol is contraindicated in pregnancy and in people with seriously impaired liver function. It can be used by people with renal impairment, but dose adjustments are necessary. The adverse effect profile of bambuterol is similar to that of salbutamol, and may include fatigue, nausea, palpitations, headache, dizziness and tremor. MedChem Express HY-17501
      GPCR/G protein MedChem Express HY-17501
      GPCR/G protein; MedChem Express HY-17501
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 500.9±50.0 °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: 256.7±30.1 °C
Index of Refraction: 1.533
Molar Refractivity: 98.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.26
Polar Surface Area: 91 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 318.2±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-009  (Modified Grain method)
    Subcooled liquid VP: 3.02E-008 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):  2664
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5147e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -14.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8603
   Biowin2 (Non-Linear Model)     :   0.5779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1387
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0277
 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):  4.03E-006 Pa (3.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.745 
       Octanol/air (Koa) model:  4.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0780 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  474.8
      Log Koc:  2.677 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.121E-005  L/mol-sec
  Kb Half-Life at pH 8:     358.808  years  
  Kb Half-Life at pH 7:    3588.079  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.206 (BCF = 0.6222)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+013  hours   (1.13E+012 days)
    Half-Life from Model Lake : 2.957E+014  hours   (1.232E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.61e-008       2.64         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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