ChemSpider 2D Image | 3-Aminotyrosine | C9H12N2O3

3-Aminotyrosine

  • Molecular FormulaC9H12N2O3
  • Average mass196.203 Da
  • Monoisotopic mass196.084793 Da
  • ChemSpider ID140997

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Aminotyrosin [German] [ACD/IUPAC Name]
3-Aminotyrosine [ACD/IUPAC Name]
3-Aminotyrosine [French] [ACD/IUPAC Name]
L-tyrosine, 3-amino- [ACD/Index Name]
Tyrosine, 3-amino- [ACD/Index Name]
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid
(2S)-3-(3-Amino-4-hydroxyphenyl)-2-azaniumylpropanoate
(S)-2-Amino-3-(3-amino-4-hydroxyphenyl)propanoic acid
[300-34-5] [RN]
2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid
More...

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

MFCD00150105 [DBID]
nchembio842-comp16 [DBID]
ZINC02560352 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 427.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 212.6±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 51.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -0.66
    ACD/LogD (pH 5.5): -2.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.92
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 110 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 79.7±3.0 dyne/cm
    Molar Volume: 138.1±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.23E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  7.566e+004
       log Kow used: -2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80216 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Aromatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.68  (KowWin est)
  Log Kaw used:  -15.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8174
   Biowin2 (Non-Linear Model)     :   0.8255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0012  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1677
   Biowin6 (MITI Non-Linear Model):   0.0526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4291
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 13.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  2.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.5975 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.574 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.84
      Log Koc:  1.429 

 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: -2.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.851E+014  hours   (7.714E+012 days)
    Half-Life from Model Lake :  2.02E+015  hours   (8.415E+013 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       7.08e-010       1.15         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