ChemSpider 2D Image | Salbutamol | C13H21NO3

Salbutamol

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID1999

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

(±)-a1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol
(±)-Albuterol
(±)-Salbutamol
1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy- [ACD/Index Name]
1,3-Benzenedimethanol, α1-(((1,1-dimethylethyl)amino)methyl)-4-hydroxy-
18559-94-9 [RN]
2-(Hydroxymethyl)-4-{1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [ACD/IUPAC Name]
2-(Hydroxymethyl)-4-{1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [German] [ACD/IUPAC Name]
2-(Hydroxyméthyl)-4-{1-hydroxy-2-[(2-méthyl-2-propanyl)amino]éthyl}phénol [French] [ACD/IUPAC Name]
4-[2-(tert-Butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)benzolol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46725_RIEDEL [DBID]
AH 3365 [DBID]
AH-3365 [DBID]
AIDS001636 [DBID]
AIDS-001636 [DBID]
Bio1_000446 [DBID]
Bio1_000935 [DBID]
Bio1_001424 [DBID]
BRN 2213614 [DBID]
D02147 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 433.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 159.5±17.9 °C
Index of Refraction: 1.566
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.01
ACD/LogD (pH 5.5): -2.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 207.6±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-009  (Modified Grain method)
    MP  (exp database):  151 deg C
    Subcooled liquid VP: 1.71E-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):  3.002e+005
       log Kow used: 0.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.43e+004 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  14300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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 :   6.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.325E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -13.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0368
   Biowin2 (Non-Linear Model)     :   0.8949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8590  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4974
   Biowin6 (MITI Non-Linear Model):   0.3130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5521
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  40.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.0873 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.67
      Log Koc:  1.501 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+012  hours   (5.897E+010 days)
    Half-Life from Model Lake : 1.544E+013  hours   (6.433E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.1e-007        1.9          1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 593 hr




                    

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