PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | (2R)-2-(3,4-Dihydroxyphenyl)-2-hydroxy-N-methylethanaminium | C9H14NO3

(2R)-2-(3,4-Dihydroxyphenyl)-2-hydroxy-N-methylethanaminium

  • Molecular FormulaC9H14NO3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5295195
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-2-(3,4-Dihydroxyphenyl)-2-hydroxy-N-methylethanaminium [ACD/IUPAC Name]
(2R)-2-(3,4-Dihydroxyphenyl)-2-hydroxy-N-methylethanaminium [German] [ACD/IUPAC Name]
(2R)-2-(3,4-Dihydroxyphényl)-2-hydroxy-N-méthyléthanaminium [French] [ACD/IUPAC Name]
1,2-Benzenediol, 4-[(1R)-1-hydroxy-2-(methylamino)ethyl]-, conjugate acid [ACD/Index Name]
(R)-adrenaline
(R)-adrenaline cation
(R)-adrenaline(1+)
[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl](methyl)azanium
[(R)-2-(3,4-Dihydroxy-phenyl)-2-hydroxy-ethyl]-methyl-ammonium
[2-(3,4-Dihydroxy-phenyl)-2-hydroxy-ethyl]-methyl-ammonium
More...

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

ZINC00039089 [DBID]
  • Miscellaneous
    • Chemical Class:

      An organic cation that is the conjugate acid of (R)-adrenaline, obtained by protonation of the amino group; major species at pH 7.3. ChEBI CHEBI:71406

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-012  (Modified Grain method)
    Subcooled liquid VP: 4.79E-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):  1e+006
       log Kow used: -3.58 (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:
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.394E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.58  (KowWin est)
  Log Kaw used:  -23.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.076
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0502
   Biowin2 (Non-Linear Model)     :   0.9654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0648  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5092
   Biowin6 (MITI Non-Linear Model):   0.6261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3858
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.39E-008 Pa (4.79E-010 mm Hg)
  Log Koa (Koawin est  ): 20.076
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47 
       Octanol/air (Koa) model:  2.92E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1532 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  133.1
      Log Koc:  2.124 

 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: -3.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+022  hours   (6.132E+020 days)
    Half-Life from Model Lake : 1.605E+023  hours   (6.689E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.21e-015       3.42         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

Click to predict properties on the Chemicalize site






Advertisement