ChemSpider 2D Image | Glycyl-L-tyrosyl-L-alanine | C14H19N3O5

Glycyl-L-tyrosyl-L-alanine

  • Molecular FormulaC14H19N3O5
  • Average mass309.318 Da
  • Monoisotopic mass309.132477 Da
  • ChemSpider ID169143

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Glycyl-L-tyrosyl-L-alanin [German] [ACD/IUPAC Name]
Glycyl-L-tyrosyl-L-alanine [ACD/IUPAC Name]
Glycyl-L-tyrosyl-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, glycyl-L-tyrosyl- [ACD/Index Name]
(2S)-2-[(2S)-2-(2-AMINOACETAMIDO)-3-(4-HYDROXYPHENYL)PROPANAMIDO]PROPANOIC ACID
(S)-2-((S)-2-(2-Aminoacetamido)-3-(4-hydroxyphenyl)propanamido)propanoic acid
112898-27-8 [RN]
glycyl-tyrosyl-alanine
Gly-tyr-ala
h-gly-tyr-ala-oh
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02522614 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 735.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 112.6±3.0 kJ/mol
    Flash Point: 398.6±32.9 °C
    Index of Refraction: 1.589
    Molar Refractivity: 77.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -0.24
    ACD/LogD (pH 5.5): -3.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 142 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 62.8±3.0 dyne/cm
    Molar Volume: 230.6±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-016  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  1.093e+004
       log Kow used: -0.86 (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 :   1.17E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -19.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4176
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7778  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2123  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2495
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7437
 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):  1.25E-010 Pa (9.4E-013 mm Hg)
  Log Koa (Koawin est  ): 18.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+004 
       Octanol/air (Koa) model:  7.08E+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 =  96.8908 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 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    :  233.9
      Log Koc:  2.369 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.801E+017  hours   (3.667E+016 days)
    Half-Life from Model Lake : 9.601E+018  hours   (4E+017 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       6.98e-008       2.65         1000       
   Water     38.9            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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