ChemSpider 2D Image | Levomoprolol | C13H21NO3

Levomoprolol

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID2298561
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(-)-Moprolol
(2S)-1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
(2S)-1-(Isopropylamino)-3-(2-methoxyphenoxy)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-(Isopropylamino)-3-(2-methoxyphenoxy)-2-propanol [ACD/IUPAC Name]
(2S)-1-(Isopropylamino)-3-(2-méthoxyphénoxy)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-(2-methoxyphenoxy)-3-[(1-methylethyl)amino]-, (2S)- [ACD/Index Name]
6150
77164-20-6 [RN]
K4NON6FSON
Levomoprolol [INN] [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 379.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 183.2±25.1 °C
Index of Refraction: 1.509
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.40
Polar Surface Area: 51 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 227.0±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) =  0.99
    Log Kow (Exper. database match) =  1.69
       Exper. Ref:  Recanatini,M (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-006  (Modified Grain method)
    MP  (exp database):  82-83 deg C
    Subcooled liquid VP: 1.07E-005 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):  9942
       log Kow used: 1.69 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.692E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (exp database)
  Log Kaw used:  -10.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2100
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6167
   Biowin6 (MITI Non-Linear Model):   0.5449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6020
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 12.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.9117 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.08
      Log Koc:  1.893 

 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 = -0.049 (BCF = 0.8939)
       log Kow used: 1.69 (expkow database)

 Volatilization from Water:
    Henry LC:  4.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+009  hours   (7.797E+007 days)
    Half-Life from Model Lake : 2.041E+010  hours   (8.506E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.48e-006       1.99         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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