ChemSpider 2D Image | BEVANTOLOL | C20H27NO4

BEVANTOLOL

  • Molecular FormulaC20H27NO4
  • Average mass345.433 Da
  • Monoisotopic mass345.194000 Da
  • ChemSpider ID2282

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(±)-1-[(3,4-Dimethoxyphenethyl)amino]-3-(m-tolyloxy)-2-propanol
(±)-1-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)-2-propanol
1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)-2-propanol [ACD/IUPAC Name]
1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)-2-propanol [German] [ACD/IUPAC Name]
1-{[2-(3,4-Diméthoxyphényl)éthyl]amino}-3-(3-méthylphénoxy)-2-propanol [French] [ACD/IUPAC Name]
1-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol
2-Propanol, 1-[[2-(3,4-dimethoxyphenyl)ethyl]amino]-3-(3-methylphenoxy)- [ACD/Index Name]
34ZXW6ZV21
4115
59170-23-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2769444 [DBID]
NSC132348 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C07AB06 Wikidata Q1956953
    • Chemical Class:

      A propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A <greek>beta</greek><smallsub>1</smallsub> adrenoceptor antagonist, it has been shown to be as effective as other <greek>beta</greek>-blockers for the treatment of angin a pectoris and hypertension. ChEBI CHEBI:238698

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

Density: 1.1±0.1 g/cm3
Boiling Point: 518.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.3±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 16.73
Polar Surface Area: 60 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 311.1±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) =  2.68
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-010  (Modified Grain method)
    MP  (exp database):  137-138 deg C
    Subcooled liquid VP: 4.61E-009 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):  184.3
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-015  atm-m3/mole
   Group Method:   1.44E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.459E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -13.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4007
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6063
   Biowin6 (MITI Non-Linear Model):   0.3757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2716
 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):  6.15E-007 Pa (4.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.88 
       Octanol/air (Koa) model:  3.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.0919 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 0.960 (BCF = 9.12)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.557E+009  hours   (3.149E+008 days)
    Half-Life from Model Lake : 8.244E+010  hours   (3.435E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       8.46e-005       1.24         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.293           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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