ChemSpider 2D Image | AC-ALA-ALA-ALA-ALA-OH | C14H24N4O6

AC-ALA-ALA-ALA-ALA-OH

  • Molecular FormulaC14H24N4O6
  • Average mass344.364 Da
  • Monoisotopic mass344.169586 Da
  • ChemSpider ID5383583

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

15483-58-6 [RN]
AC-ALA-ALA-ALA-ALA-OH
Acetyl-L-alanyl-L-alanyl-L-alanyl-L-alanine
L-Alanine, N-(N-(N-(N-acetyl-L-alanyl)-L-alanyl)-L-alanyl)-
L-Alanine, N-acetyl-L-alanyl-L-alanyl-L-alanyl- [ACD/Index Name]
N-Acetyl-L-alanyl-L-alanyl-L-alanyl-L-alanin [German] [ACD/IUPAC Name]
N-Acetyl-L-alanyl-L-alanyl-L-alanyl-L-alanine [ACD/IUPAC Name]
N-Acétyl-L-alanyl-L-alanyl-L-alanyl-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 807.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.2 mmHg at 25°C
    Enthalpy of Vaporization: 127.6±6.0 kJ/mol
    Flash Point: 442.1±34.3 °C
    Index of Refraction: 1.504
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: -1.44
    ACD/LogD (pH 5.5): -3.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 154 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 279.5±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-016  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1.219e+004
       log Kow used: -1.84 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.732E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -21.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4969
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5859  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.5582  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1747
   Biowin6 (MITI Non-Linear Model):   0.0457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3099
 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):  3.51E-011 Pa (2.63E-013 mm Hg)
  Log Koa (Koawin est  ): 19.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+004 
       Octanol/air (Koa) model:  1.64E+007 
   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 =  48.2425 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.661 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    :  376.2
      Log Koc:  2.575 

 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: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.058E+020  hours   (8.574E+018 days)
    Half-Life from Model Lake : 2.245E+021  hours   (9.353E+019 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       5.76e-010       5.32         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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