ChemSpider 2D Image | Isoproterenone | C11H15NO3

Isoproterenone

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID8153

More details:

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

1-(3,4-Dihydroxyphenyl)-2-(isopropylamino)ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydroxyphenyl)-2-(isopropylamino)ethanone [ACD/IUPAC Name]
1-(3,4-Dihydroxyphényl)-2-(isopropylamino)éthanone [French] [ACD/IUPAC Name]
1-(3,4-dihydroxyphenyl)-2-[(1-methylethyl)amino]ethan-1-one
1-(3,4-Dihydroxyphenyl)-2-[(1-methylethyl)amino]ethanone
1-(3,4-dihydroxyphenyl)-2-[(propan-2-yl)amino]ethan-1-one
121-28-8 [RN]
16899-81-3 [RN]
204-461-0 [EINECS]
240-943-7 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2105828 [DBID]
MFCD00035076 [DBID]
NSC 163353 [DBID]
NSC163353 [DBID]
NSC23623 [DBID]
S 35179 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 201.6±27.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.17
    ACD/LogD (pH 7.4): 0.73
    ACD/BCF (pH 7.4): 1.48
    ACD/KOC (pH 7.4): 30.32
    Polar Surface Area: 70 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 176.5±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-007  (Modified Grain method)
    Subcooled liquid VP: 9.86E-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):  1.01e+005
       log Kow used: 1.38 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -13.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0402
   Biowin2 (Non-Linear Model)     :   0.9249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3933
   Biowin6 (MITI Non-Linear Model):   0.2209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1976
 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):  0.00131 Pa (9.86E-006 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0761 
       Mackay model           :  0.154 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.0863 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.5
      Log Koc:  2.851 

 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 = -0.479 (BCF = 0.3322)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+012  hours   (4.181E+010 days)
    Half-Life from Model Lake : 1.095E+013  hours   (4.561E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.97e-008       2.35         1000       
   Water     30.6            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr

    Click to predict properties on the Chemicalize site


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