ChemSpider 2D Image | 2-(4-Hydroxy-3-methoxyphenyl)ethanaminium | C9H14NO2

2-(4-Hydroxy-3-methoxyphenyl)ethanaminium

  • Molecular FormulaC9H14NO2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5301447

  • Charge - Charge

More details:

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

2-(4-Hydroxy-3-methoxyphenyl)ethanaminium [ACD/IUPAC Name]
2-(4-Hydroxy-3-methoxyphenyl)ethanaminium [German] [ACD/IUPAC Name]
2-(4-Hydroxy-3-méthoxyphényl)éthanaminium [French] [ACD/IUPAC Name]
Phenol, 4-(2-aminoethyl)-2-methoxy-, conjugate acid [ACD/Index Name]
2-(4-hydroxy-3-methoxyphenyl)ethan-1-aminium
2-(4-Hydroxy-3-methoxy-phenyl)-ethyl-ammonium(3-methoxytyramine)
3-methoxy-p-tyraminium
3-Methoxytyramine [Wiki]
3-methoxytyramine cation
3-methoxytyramine(1+)
More...

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

ZINC00119675 [DBID]
  • Miscellaneous

    • Chemical Class:

      A primary ammonium ion that is the conjugate acid of 3-methoxytyramine resulting from the protonation of the primary amino group; Major microspecies at pH 7.3. ChEBI CHEBI:192089

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

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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-009  (Modified Grain method)
    Subcooled liquid VP: 2.45E-007 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):  4.753e+005
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2032.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -16.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9699
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7508  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4807
   Biowin6 (MITI Non-Linear Model):   0.6036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1955
 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):  3.27E-005 Pa (2.45E-007 mm Hg)
  Log Koa (Koawin est  ): 15.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  1.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.768 
       Mackay model           :  0.88 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5882 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.4
      Log Koc:  2.927 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+015  hours   (6.834E+013 days)
    Half-Life from Model Lake : 1.789E+016  hours   (7.455E+014 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       5.92e-011       5.18         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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