ChemSpider 2D Image | 5-Oxo-L-prolyl-L-histidyl-D-alanine | C14H19N5O5

5-Oxo-L-prolyl-L-histidyl-D-alanine

  • Molecular FormulaC14H19N5O5
  • Average mass337.331 Da
  • Monoisotopic mass337.138611 Da
  • ChemSpider ID118238
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5-Oxo-L-prolyl-L-histidyl-D-alanin [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-histidyl-D-alanine [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-histidyl-D-alanine [French] [ACD/IUPAC Name]
D-Alanine, 5-oxo-L-prolyl-L-histidyl- [ACD/Index Name]
(2R)-2-[(2S)-3-(3H-IMIDAZOL-4-YL)-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PROPANAMIDO]PROPANOIC ACID
82780-19-6 [RN]
D-Alanine, N-(N-(5-oxo-L-prolyl)-L-histidyl)-
Pglu-his-ala
Pglu-his-ala-OH

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

Density: 1.4±0.1 g/cm3
Boiling Point: 970.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.1±3.0 kJ/mol
Flash Point: 540.8±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -4.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 70.6±3.0 dyne/cm
Molar Volume: 237.4±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) =  -2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  748.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-018  (Modified Grain method)
    Subcooled liquid VP: 8.51E-015 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):  4.617e+004
       log Kow used: -2.47 (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:
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.47  (KowWin est)
  Log Kaw used:  -21.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.748
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3448
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5808  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2944  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6053
 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):  1.13E-012 Pa (8.51E-015 mm Hg)
  Log Koa (Koawin est  ): 18.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+006 
       Octanol/air (Koa) model:  1.37E+006 
   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 = 137.9269 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 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    :  89.98
      Log Koc:  1.954 

 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: -2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.266E+019  hours   (3.027E+018 days)
    Half-Life from Model Lake : 7.926E+020  hours   (3.303E+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       5.94e-008       1.86         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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