ChemSpider 2D Image | 4-Benzyl Albuterol | C20H27NO3

4-Benzyl Albuterol

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID83542

More details:






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

1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)amino]methyl]-4-(phenylmethoxy)- [ACD/Index Name]
1-[4-(benzyloxy)-3-(hydroxymethyl)phenyl]-2-(tert-butylamino)ethanol
1-[4-(Benzyloxy)-3-(hydroxymethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-(hydroxymethyl)phenyl]-2-[(2-methyl-2-propanyl)amino]ethanol [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-(hydroxyméthyl)phényl]-2-[(2-méthyl-2-propanyl)amino]éthanol [French] [ACD/IUPAC Name]
260-385-8 [EINECS]
4-(Benzyloxy)-α-((tert-butylamino)methyl)-m-xylene-α,α'-diol
4-Benzyl Albuterol
4-BENZYL ALBUTEROL, (-)-
56796-66-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2092ANO5GJ [DBID]
UNII:2092ANO5GJ [DBID]
3TYG8Y4VP4 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 510.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 262.3±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 97.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.30
Polar Surface Area: 62 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 293.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 9.61E-010 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):  276.9
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1381
   Biowin2 (Non-Linear Model)     :   0.9820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3457
   Biowin6 (MITI Non-Linear Model):   0.1113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3831
 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):  1.28E-007 Pa (9.61E-010 mm Hg)
  Log Koa (Koawin est  ): 14.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.4 
       Octanol/air (Koa) model:  166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.1559 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  559.8
      Log Koc:  2.748 

 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 = 0.887 (BCF = 7.709)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.615E+010  hours   (1.506E+009 days)
    Half-Life from Model Lake : 3.943E+011  hours   (1.643E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.000261        2            1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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