ChemSpider 2D Image | L-Tyrosyl-4-amino-L-phenylalanine | C18H21N3O4

L-Tyrosyl-4-amino-L-phenylalanine

  • Molecular FormulaC18H21N3O4
  • Average mass343.377 Da
  • Monoisotopic mass343.153198 Da
  • ChemSpider ID115296

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Phenylalanine, L-tyrosyl-4-amino- [ACD/Index Name]
L-Tyrosyl-4-amino-L-phenylalanin [German] [ACD/IUPAC Name]
L-Tyrosyl-4-amino-L-phenylalanine [ACD/IUPAC Name]
L-Tyrosyl-4-amino-L-phénylalanine [French] [ACD/IUPAC Name]
(2S)-2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]-3-(4-AMINOPHENYL)PROPANOIC ACID
124985-60-0 [RN]
L-Phenylalanine, 4-amino-N-L-tyrosyl-
Tyr-aphe
tyrosine-4/'-aminophenylalanine
Tyrosine-4'-aminophenylalanine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.6±3.0 kJ/mol
Flash Point: 377.2±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 69.2±3.0 dyne/cm
Molar Volume: 254.7±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-016  (Modified Grain method)
    Subcooled liquid VP: 5.82E-013 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):  5793
       log Kow used: 0.76 (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
       Aromatic Amines-acid
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -21.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0121
   Biowin2 (Non-Linear Model)     :   0.9389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7808  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2088
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9035
 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):  7.76E-011 Pa (5.82E-013 mm Hg)
  Log Koa (Koawin est  ): 22.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+004 
       Octanol/air (Koa) model:  1.09E+010 
   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 = 227.6834 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 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    :  2160
      Log Koc:  3.334 

 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: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.433E+020  hours   (1.431E+019 days)
    Half-Life from Model Lake : 3.745E+021  hours   (1.561E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.74e-010       1.13         1000       
   Water     42.9            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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