ChemSpider 2D Image | Adaprolol | C26H39NO4

Adaprolol

  • Molecular FormulaC26H39NO4
  • Average mass429.592 Da
  • Monoisotopic mass429.287903 Da
  • ChemSpider ID54735

More details:

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

{4-[2-Hydroxy-3-(isopropylamino)propoxy]phényl}acétate de 2-(adamantan-1-yl)éthyle [French] [ACD/IUPAC Name]
101479-70-3 [RN]
2-(Adamantan-1-yl)ethyl {4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetate [ACD/IUPAC Name]
2-(Adamantan-1-yl)ethyl-{4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl}acetat [German] [ACD/IUPAC Name]
2-Tricyclo[3.3.1.13,7]dec-1-ylethyl 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]benzeneacetate
adaprolol [Spanish] [INN]
adaprolol [French] [INN]
Adaprolol [INN]
adaprololum [Latin] [INN]
Benzeneacetic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, 2-tricyclo[3.3.1.13,7]dec-1-ylethyl ester [ACD/Index Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 561.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 293.5±28.7 °C
Index of Refraction: 1.550
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 14.08
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 42.76
ACD/KOC (pH 7.4): 131.01
Polar Surface Area: 68 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 382.6±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  0.3653
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65815 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -11.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.329
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0324
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2293  (months      )
   Biowin4 (Primary Survey Model) :   3.4848  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4651
   Biowin6 (MITI Non-Linear Model):   0.1146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3303
 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):  2.21E-008 Pa (1.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.329
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  5.24E+004 
   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 = 154.5081 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.831 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    :  6.609E+004
      Log Koc:  4.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.719E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.664  days   
  Kb Half-Life at pH 7:       1.278  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.930 (BCF = 851.1)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.917E+010  hours   (1.215E+009 days)
    Half-Life from Model Lake : 3.182E+011  hours   (1.326E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.00093         1.66         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.2            2.88e+003    1000       
   Sediment  37              1.3e+004     0          
     Persistence Time: 4.34e+003 hr

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