ChemSpider 2D Image | LEVOBUNOLOL | C17H25NO3

LEVOBUNOLOL

  • Molecular FormulaC17H25NO3
  • Average mass291.385 Da
  • Monoisotopic mass291.183441 Da
  • ChemSpider ID36089
  • defined stereocentres - 1 of 1 defined stereocentres


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

(-)-5-[3-(tert-Butylamino)-2-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone
(S)-5-[3-[(1,1-Dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro-1(2H)-naphthalenone
1(2H)-Naphthalenone, 5-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-3,4-dihydro-, (S)-
1(2H)-Naphthalenone, 5-[(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-3,4-dihydro- [ACD/Index Name]
248-725-3 [EINECS]
27591-01-1 [RN]
4706
47141-42-4 [RN]
5-({(2S)-3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)-3,4-dihydronaphthalen-1(2H)-one
5-{(2S)-2-Hydroxy-3-[(2-méthyl-2-propanyl)amino]propoxy}-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1887243 [DBID]
C07914 [DBID]
CCRIS 4375 [DBID]
CHEBI:29110 [DBID]
CHEBI:6438 [DBID]
NCGC00016801-01 [DBID]
NCGC00016801-02 [DBID]
Prestwick0_000847 [DBID]
Prestwick0_000857 [DBID]
Prestwick1_000847 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      S01ED03 Wikidata Q408556
    • Chemical Class:

      A cyclic ketone that is 3,4-dihydronaphthalen-1-one substituted at position 5 by a 3-(<ital>tert</ital>-butylamino)-2-hydroxypropoxy group (the <stereo>S</stereo>-enantiomer). A non-selective <greek>b eta</greek>-adrenergic antagonist used (as its hydrochloride salt) for treatment of glaucoma. ChEBI CHEBI:6438

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

Density: 1.1±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 234.7±28.7 °C
Index of Refraction: 1.543
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.01
Polar Surface Area: 59 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 262.5±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  7590
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32489 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.733E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3969
   Biowin2 (Non-Linear Model)     :   0.0109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4964  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3536
   Biowin6 (MITI Non-Linear Model):   0.0810
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7704
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.7637 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.279 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.58
      Log Koc:  1.373 

 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 = 0.442 (BCF = 2.769)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+010  hours   (6.883E+008 days)
    Half-Life from Model Lake : 1.802E+011  hours   (7.509E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.46e-006       0.409        1000       
   Water     33.3            900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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