ChemSpider 2D Image | (2S)-2-{[N-(Ammonioacetyl)glycyl]amino}-3-(4-hydroxyphenyl)propanoate | C13H17N3O5

(2S)-2-{[N-(Ammonioacetyl)glycyl]amino}-3-(4-hydroxyphenyl)propanoate

  • Molecular FormulaC13H17N3O5
  • Average mass295.291 Da
  • Monoisotopic mass295.116821 Da
  • ChemSpider ID5360628

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-[2-(2-aminoacetamido)acetamido]-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-{[N-(2-Ammonioacétyl)glycyl]amino}-3-(4-hydroxyphényl)propanoate [French] [ACD/IUPAC Name]
(2S)-2-{[N-(Ammonioacetyl)glycyl]amino}-3-(4-hydroxyphenyl)propanoat [German] [ACD/IUPAC Name]
(2S)-2-{[N-(Ammonioacetyl)glycyl]amino}-3-(4-hydroxyphenyl)propanoate [ACD/IUPAC Name]
17343-07-6 [RN]
L-Tyrosine, N-(2-ammonioacetyl)glycyl-, inner salt [ACD/Index Name]
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
(S)-2-(2-(2-Aminoacetamido)acetamido)-3-(4-hydroxyphenyl)propanoic acid
[17343-07-6] [RN]
More...

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

ZINC01576190 [DBID]

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

    Density:
    Boiling Point: 720.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.5±3.0 kJ/mol
    Flash Point: 389.4±32.9 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.59
    ACD/LogD (pH 5.5): -3.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 146 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-016  (Modified Grain method)
    Subcooled liquid VP: 1.27E-012 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):  3e+004
       log Kow used: -1.28 (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-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.79E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.748E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.28  (KowWin est)
  Log Kaw used:  -19.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4243
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8088  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3909
   Biowin6 (MITI Non-Linear Model):   0.1451
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4723
 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):  1.69E-010 Pa (1.27E-012 mm Hg)
  Log Koa (Koawin est  ): 18.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E+004 
       Octanol/air (Koa) model:  3.58E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.1363 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.408 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    :  141.5
      Log Koc:  2.151 

 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: -1.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+018  hours   (4.769E+016 days)
    Half-Life from Model Lake : 1.249E+019  hours   (5.203E+017 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       3.87e-008       2.82         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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