ChemSpider 2D Image | METIPRANOLOL | C17H27NO4

METIPRANOLOL

  • Molecular FormulaC17H27NO4
  • Average mass309.401 Da
  • Monoisotopic mass309.194000 Da
  • ChemSpider ID29193

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

(±)-1-(4-Hydroxy-2,3,5-trimethylphenoxy)-3-(isopropylamino)-2-propanol 4-Acetate
22664-55-7 [RN]
245-151-5 [EINECS]
4-[2-Hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethylphenyl acetate [ACD/IUPAC Name]
4-[2-Hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethylphenyl-acetat [German] [ACD/IUPAC Name]
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenyl acetate
4-[2-Hydroxy-3-[(1-methylethyl)amino]propoxy]-2,3,6-trimethylphenol 1-Acetate
4-{2-hydroxy-3-[(1-methylethyl)amino]propoxy}-2,3,6-trimethylphenyl acetate
4-{2-Hydroxy-3-[(1-methylethyl)amino]propoxy}-2,3,6-trimethylphenylacetat
4372
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:6897 [DBID]
VUFB 6453 [DBID]
BRN 2152010 [DBID]
C07915 [DBID]
D02374 [DBID]
VUFB-6453 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      S01ED04 Wikidata Q6593346
    • Chemical Class:

      3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lo wer intra-ocular pressure in the management of open-angle glaucoma. ChEBI CHEBI:6897

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.2±28.7 °C
Index of Refraction: 1.513
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.29
Polar Surface Area: 68 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 289.5±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) =  2.66
    Log Kow (Exper. database match) =  2.66
       Exper. Ref:  Mannhold,R et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-008  (Modified Grain method)
    MP  (exp database):  105-107 deg C
    Subcooled liquid VP: 1.88E-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):  589.4
       log Kow used: 2.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3446.8 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 :   1.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.148E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (exp database)
  Log Kaw used:  -11.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3829
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6564
   Biowin6 (MITI Non-Linear Model):   0.4604
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2332
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 13.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  20.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.8904 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  217.2
      Log Koc:  2.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.507E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.567  days   
  Kb Half-Life at pH 7:     145.674  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.698 (BCF = 4.991)
       log Kow used: 2.66 (expkow database)

 Volatilization from Water:
    Henry LC:  1.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.802E+009  hours   (3.251E+008 days)
    Half-Life from Model Lake : 8.511E+010  hours   (3.546E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       2.92e-006       1.06         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr




                    

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