ChemSpider 2D Image | acebutolol | C18H28N2O4

acebutolol

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID1901

More details:



Featured data source



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

253-539-0 [EINECS]
3295
37517-30-9 [RN]
3'-Acetyl-4'-[2-hydroxy-3-(isopropylamino)propoxy]butyranilide
Acebutolol [German]
Acebutolol [Polish] [INN]
Acebutolol [Serbian] [INN]
Acebutolol [Portuguese] [INN]
Acebutolol [Croatian] [INN]
More...

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

67P356D8GH [DBID]
UNII:67P356D8GH [DBID]
1QW38XEE0N [DBID]
856NOF5HE9 [DBID]
BRN 2162244 [DBID]
C06803 [DBID]
CHEBI:2379 [DBID]
D02338 [DBID]
DivK1c_000612 [DBID]
KBio1_000612 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C07AB04 Wikidata Q418857
    • Chemical Class:

      An ether that is the 2-acetyl-4-(butanoylamino)phenyl ether of the primary hydroxy group of 3-(propan-2-ylamino)propane-1,2-diol. ChEBI CHEBI:2379
  • Gas Chromatography
    • Retention Index (Kovats):

      2823 (estimated with error: 89) NIST Spectra mainlib_120460, replib_248346
      2795 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 210 C; CAS no: 37517309; Active phase: OV-1; Carrier gas: N2; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Marko, V., Retention indices of some .beta.-adrenolytics and their perfluoroacyl derivatives, Chem. Pap., 42(3), 1988, 375-380.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 564.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.0±30.1 °C
Index of Refraction: 1.543
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 88 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 300.7±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) =  1.19
    Log Kow (Exper. database match) =  1.71
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-011  (Modified Grain method)
    MP  (exp database):  119-123 deg C
    Subcooled liquid VP: 1.4E-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):  259
       log Kow used: 1.71 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0171e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (exp database)
  Log Kaw used:  -17.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2488
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7954  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4679
   Biowin6 (MITI Non-Linear Model):   0.1872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4679
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 19.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  1.02E+007 
   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 = 124.5091 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 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    :  25.14
      Log Koc:  1.400 

 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 = -0.873 (BCF = 0.1339)
       log Kow used: 1.71 (expkow database)

 Volatilization from Water:
    Henry LC:  3.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.568E+016  hours   (1.487E+015 days)
    Half-Life from Model Lake : 3.892E+017  hours   (1.622E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       2.36e-010       2.06         1000       
   Water     28.7            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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