ChemSpider 2D Image | L-Alanyl-L-alanyl-L-prolyl-L-alanine | C14H24N4O5

L-Alanyl-L-alanyl-L-prolyl-L-alanine

  • Molecular FormulaC14H24N4O5
  • Average mass328.364 Da
  • Monoisotopic mass328.174683 Da
  • ChemSpider ID8099115

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Alanine, L-alanyl-L-alanyl-L-prolyl- [ACD/Index Name]
L-Alanyl-L-alanyl-L-prolyl-L-alanin [German] [ACD/IUPAC Name]
L-Alanyl-L-alanyl-L-prolyl-L-alanine [ACD/IUPAC Name]
L-Alanyl-L-alanyl-L-prolyl-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
(S)-2-((S)-1-((S)-2-((S)-2-Aminopropanamido)propanoyl)pyrrolidine-2-carboxamido)propanoic acid
53620-20-5 [RN]
H-Ala-Ala-Pro-Ala-OH

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

ZINC04899722 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 702.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.8 mmHg at 25°C
    Enthalpy of Vaporization: 112.0±6.0 kJ/mol
    Flash Point: 378.6±32.9 °C
    Index of Refraction: 1.542
    Molar Refractivity: 80.4±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -1.33
    ACD/LogD (pH 5.5): -3.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.85
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 142 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 255.5±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) =  -2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-011 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):  3.039e+004
       log Kow used: -2.19 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.739E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.19  (KowWin est)
  Log Kaw used:  -19.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4482
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6999  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.4191  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2504
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5603
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  1.85E+004 
   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 =  85.6929 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  194.7
      Log Koc:  2.289 

 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: -2.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.076E+017  hours   (2.115E+016 days)
    Half-Life from Model Lake : 5.538E+018  hours   (2.307E+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       5.88e-009       3            1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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