ChemSpider 2D Image | Isoprenaline | C11H17NO3

Isoprenaline

  • Molecular FormulaC11H17NO3
  • Average mass211.258 Da
  • Monoisotopic mass211.120850 Da
  • ChemSpider ID3647

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Isoprenaline [INN] [Wiki]
(±)-Isoprenaline
(±)-Isoproterenol
1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)ethyl)-
1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]- [ACD/Index Name]
231-687-7 [EINECS]
3,4-Dihydroxy-a-[(isopropylamino)methyl]benzyl Alcohol
3,4-Dihydroxy-α-(isopropylaminomethyl)-benzyl alcohol
3,4-Dihydroxy-α-[(isopropylamino)methyl]benzyl alcohol
4-(1-Hydroxy-2-(isopropylamino)ethyl)benzene-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L628TT009W [DBID]
UNII:L628TT009W [DBID]
588N0603CT [DBID]
70D2X5QMKK [DBID]
A 21 [DBID]
AIDS026864 [DBID]
AIDS-026864 [DBID]
BRN 2213857 [DBID]
C07056 [DBID]
C11703 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Drug; Sympathomimetic; Cardiotonic Agent; Bronchodilator Agent; Metabolite; Adrenergic beta-Agonist; Synthetic Compound Toxin, Toxin-Target Database T3D4979
    • Safety:

      C01CA02 Wikidata Q415550
      R03AB02 Wikidata Q415550
      R03CB01 Wikidata Q415550
    • Chemical Class:

      A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on <greek>beta</g reek>-adrenergic receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. ChEBI CHEBI:64317
      A secondary amino compound that is noradrenaline in which one of the hydrogens attached to the nitrogen is replaced by an isopropyl group. A sympathomimetic acting almost exclusively on beta-adrenergi c receptors, it is used (mainly as the hydrochloride salt) as a bronghodilator and heart stimulant for the management of a variety of cardiac disorders. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64317, CHEBI:64317
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 417.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 179.7±17.9 °C
Index of Refraction: 1.579
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 176.1±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-008  (Modified Grain method)
    MP  (exp database):  170.5 deg C
    Subcooled liquid VP: 2.42E-006 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):  9.735e+005
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.170E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1911
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0295  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7950  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.2921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7554
 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):  0.000323 Pa (2.42E-006 mm Hg)
  Log Koa (Koawin est  ): 16.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0093 
       Octanol/air (Koa) model:  7.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.427 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2650 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.6
      Log Koc:  2.579 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.863E+014  hours   (2.859E+013 days)
    Half-Life from Model Lake : 7.487E+015  hours   (3.119E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.84e-011       1.65         1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 585 hr




                    

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