ChemSpider 2D Image | H-Ala-Ala-Ala-Tyr-OH | C18H26N4O6

H-Ala-Ala-Ala-Tyr-OH

  • Molecular FormulaC18H26N4O6
  • Average mass394.422 Da
  • Monoisotopic mass394.185242 Da
  • ChemSpider ID5384357

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

112079-60-4 [RN]
H-Ala-Ala-Ala-Tyr-OH
L-Tyrosine, N-[(2S)-2-ammonio-1-oxopropyl]-L-alanyl-L-alanyl-, inner salt [ACD/Index Name]
N-[(2S)-2-Ammoniopropanoyl]-L-alanyl-N-[(1S)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-L-alaninamid [German] [ACD/IUPAC Name]
N-[(2S)-2-Ammoniopropanoyl]-L-alanyl-N-[(1S)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-L-alaninamide [ACD/IUPAC Name]
N-[(2S)-2-Ammoniopropanoyl]-L-alanyl-N-[(1S)-1-carboxylato-2-(4-hydroxyphényl)éthyl]-L-alaninamide [French] [ACD/IUPAC Name]
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

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

ZINC02572100 [DBID]

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

    Density:
    Boiling Point: 812.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 123.9±3.0 kJ/mol
    Flash Point: 445.3±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 10
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -0.16
    ACD/LogD (pH 5.5): -2.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 175 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) =  -0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  756.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-020  (Modified Grain method)
    Subcooled liquid VP: 1.75E-016 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):  3304
       log Kow used: -0.85 (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 :   1.37E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.299E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.85  (KowWin est)
  Log Kaw used:  -24.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5872
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5355  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2950  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0270
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8284
 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):  2.33E-014 Pa (1.75E-016 mm Hg)
  Log Koa (Koawin est  ): 23.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+008 
       Octanol/air (Koa) model:  6.19E+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 = 114.3033 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.123 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    :  4660
      Log Koc:  3.668 

 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: -0.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.487E+022  hours   (3.536E+021 days)
    Half-Life from Model Lake : 9.259E+023  hours   (3.858E+022 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       2.99e-009       2.25         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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