ChemSpider 2D Image | BITOLTEROL | C28H31NO5

BITOLTEROL

  • Molecular FormulaC28H31NO5
  • Average mass461.549 Da
  • Monoisotopic mass461.220215 Da
  • ChemSpider ID32525

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

30392-40-6 [RN]
30392-41-7 [RN]
3855
4-[2-(tert-Butylamino)-1-hydroxyethyl]-1,2-phenylene bis(4-methylbenzoate)
4-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diyl bis(4-methylbenzoate)
4-[2-(tert-Butylamino)-1-hydroxyethyl]-o-phenylene di-p-toluate
4-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}-1,2-phenylen-bis(4-methylbenzoat) [German] [ACD/IUPAC Name]
4-{1-Hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}-1,2-phenylene bis(4-methylbenzoate) [ACD/IUPAC Name]
4-{2-[(1,1-dimethylethyl)amino]-1-hydroxyethyl}benzene-1,2-diyl bis(4-methylbenzoate)
4-Methylbenzoic Acid 4-[2-[(1,1-Dimethylethyl)amino]-1-hydroxy-ethyl]-1,2-phenylene Ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06853 [DBID]
S 1540 [DBID]
  • Miscellaneous
    • Safety:

      R03AC17 Wikidata Q4918914
    • Chemical Class:

      The di-4-toluate ester of (<plusmn/>)-<element>N</element>-<ital>tert</ital>-butylnoradrenaline (colterol). A pro-drug for colterol, a <greek>beta</greek><smallsub>2</smallsub>-adrenergic receptor ago nist, bitolterol is used as its methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. ChEBI CHEBI:3133
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.2±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 132.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 2.25
ACD/BCF (pH 5.5): 5.62
ACD/KOC (pH 5.5): 16.28
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 53.28
ACD/KOC (pH 7.4): 154.25
Polar Surface Area: 85 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 394.8±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-014  (Modified Grain method)
    Subcooled liquid VP: 5.7E-012 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):  0.2546
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1223 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 :   1.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.754E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -13.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1141
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5027
   Biowin6 (MITI Non-Linear Model):   0.1089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8173
 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):  7.6E-010 Pa (5.7E-012 mm Hg)
  Log Koa (Koawin est  ): 18.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E+003 
       Octanol/air (Koa) model:  1.85E+006 
   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 =  95.7343 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.341 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.658E+004
      Log Koc:  4.753 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.505E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.890  days   
  Kb Half-Life at pH 7:     228.898  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.890 (BCF = 775.6)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+012  hours   (4.991E+010 days)
    Half-Life from Model Lake : 1.307E+013  hours   (5.445E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.00119         2.68         1000       
   Water     5.43            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  35.4            8.1e+003     0          
     Persistence Time: 2.74e+003 hr




                    

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