ChemSpider 2D Image | L-Tyrosyl-D-alanylglycyl-L-phenylalaninamide | C23H29N5O5

L-Tyrosyl-D-alanylglycyl-L-phenylalaninamide

  • Molecular FormulaC23H29N5O5
  • Average mass455.507 Da
  • Monoisotopic mass455.216858 Da
  • ChemSpider ID4590342

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

L-Phenylalaninamide, L-tyrosyl-D-alanylglycyl- [ACD/Index Name]
L-Tyrosyl-D-alanylglycyl-L-phenylalaninamid [German] [ACD/IUPAC Name]
L-Tyrosyl-D-alanylglycyl-L-phenylalaninamide [ACD/IUPAC Name]
L-Tyrosyl-D-alanylglycyl-L-phénylalaninamide [French] [ACD/IUPAC Name]
(2S)-2-{2-[(2R)-2-[(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPANAMIDO]PROPANAMIDO]ACETAMIDO}-3-PHENYLPROPANAMIDE
(S)-2-amino-N-((R)-1-{[((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-methyl]-carbamoyl}-ethyl)-3-(4-hydroxy-phenyl)-propionamide
66649-46-5 [RN]
TAGPA
Tetrapeptamide
Tyr-ala-gly-phe-NH2
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 916.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.8±3.0 kJ/mol
Flash Point: 508.2±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 121.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 32.88
Polar Surface Area: 177 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 353.4±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) =  -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  831.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-022  (Modified Grain method)
    Subcooled liquid VP: 1.04E-018 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):  727.5
       log Kow used: -0.53 (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
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.672E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.53  (KowWin est)
  Log Kaw used:  -27.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8784
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9288  (months      )
   Biowin4 (Primary Survey Model) :   3.9631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1786
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6128
 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):  1.39E-016 Pa (1.04E-018 mm Hg)
  Log Koa (Koawin est  ): 26.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+010 
       Octanol/air (Koa) model:  1.04E+014 
   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 = 125.7227 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 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    :  6.698E+006
      Log Koc:  6.826 

 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: -0.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.351E+025  hours   (3.063E+024 days)
    Half-Life from Model Lake : 8.019E+026  hours   (3.341E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.37e-010       2.04         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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