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Search term: 7992306 (Found by CSID)
ChemSpider 2D Image | H-Ala-Pro-Ala-OH | C11H19N3O4

H-Ala-Pro-Ala-OH

  • Molecular FormulaC11H19N3O4
  • Average mass257.286 Da
  • Monoisotopic mass257.137543 Da
  • ChemSpider ID7992306

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

61430-14-6 [RN]
H-Ala-Pro-Ala-OH
L-Alanine, L-alanyl-L-prolyl- [ACD/Index Name]
L-Alanyl-L-prolyl-L-alanin [German] [ACD/IUPAC Name]
L-Alanyl-L-prolyl-L-alanine [ACD/IUPAC Name]
L-Alanyl-L-prolyl-L-alanine [French] [ACD/IUPAC Name]
(2S)-2-[[(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate

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

ZINC04899730 [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: 568.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±6.0 kJ/mol
    Flash Point: 297.4±30.1 °C
    Index of Refraction: 1.543
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.24
    ACD/LogD (pH 5.5): -4.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.03
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 58.3±3.0 dyne/cm
    Molar Volume: 199.7±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-008 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):  3.492e+004
       log Kow used: -1.78 (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 :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2719
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9112  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3162  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.1346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7470
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 12.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  0.421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6970 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.42
      Log Koc:  1.188 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.963E+012  hours   (1.651E+011 days)
    Half-Life from Model Lake : 4.323E+013  hours   (1.801E+012 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       6.22e-007       3.48         1000       
   Water     39              360          1000       
   Soil      60.9            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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