ChemSpider 2D Image | Salmeterol | C25H37NO4

Salmeterol

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID4968

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

(±)-4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-1,3-benzenedimethanol
(±)-4-Hydroxy-a1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]-m-xylene-a,a1-diol
1,3-Benzenedimethanol, 4-hydroxy-α1-[[[6-(4-phenylbutoxy)hexyl]amino]methyl]- [ACD/Index Name]
2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol [ACD/IUPAC Name]
2-(Hydroxymethyl)-4-(1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl)phenol [German] [ACD/IUPAC Name]
2-(Hydroxyméthyl)-4-(1-hydroxy-2-{[6-(4-phénylbutoxy)hexyl]amino}éthyl)phénol [French] [ACD/IUPAC Name]
2-(hydroxymethyl)-4-[1-hydroxy-2-({6-[(4-phenylbutyl)oxy]hexyl}amino)ethyl]phenol
2I4BC502BT
5578
89365-50-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64064 [DBID]
C07241 [DBID]
HSDB 7315 [DBID]
SC-560 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-101428
      R03AC12 Wikidata Q424333
    • Chemical Class:

      A phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. ChEBI CHEBI:64064
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-14302
      GPCR/G protein MedChem Express HY-14302
      GPCR/G protein; MedChem Express HY-14302
      Salmeterol is a long-acting beta2-adrenergic receptor (beta 2AR) agonist used clinically to treat asthma. MedChem Express
      Salmeterol is a long-acting beta2-adrenergic receptor (beta 2AR) agonist used clinically to treat asthma.; Target: beta2-Adrenergic Receptor; Salmeterol is a long-acting beta2-adrenergic receptor agonist drug that is prescribed for the treatment of asthma and chronic obstructive pulmonary disease (COPD). MedChem Express HY-14302
      Salmeterol is a long-acting beta2-adrenergic receptor (beta 2AR) agonist used clinically to treat asthma.;Target: beta2-Adrenergic ReceptorSalmeterol is a long-acting beta2-adrenergic receptor agonist drug that is prescribed for the treatment of asthma and chronic obstructive pulmonary disease (COPD). salmeterol also binds with very high affinity at a second site, termed the exosite, and that this exosite contributes to the long duration of action of salmeterol [1]. MedChem Express HY-14302

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.566
Molar Refractivity: 121.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.97
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 6.53
ACD/KOC (pH 7.4): 37.89
Polar Surface Area: 82 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 373.7±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-015  (Modified Grain method)
    Subcooled liquid VP: 4.5E-013 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):  27.37
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -15.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9722
   Biowin2 (Non-Linear Model)     :   0.5765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3358
   Biowin6 (MITI Non-Linear Model):   0.1094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7210
 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):  6E-011 Pa (4.5E-013 mm Hg)
  Log Koa (Koawin est  ): 20.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+004 
       Octanol/air (Koa) model:  3.4E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.9729 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7758
      Log Koc:  3.890 

 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 = 0.842 (BCF = 6.947)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.774E+014  hours   (1.989E+013 days)
    Half-Life from Model Lake : 5.208E+015  hours   (2.17E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       5.74e-005       1.43         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.59            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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