ChemSpider 2D Image | 5-Oxo-L-prolyl-L-alpha-glutamyl-L-prolinamide | C15H22N4O6

5-Oxo-L-prolyl-L-α-glutamyl-L-prolinamide

  • Molecular FormulaC15H22N4O6
  • Average mass354.358 Da
  • Monoisotopic mass354.153931 Da
  • ChemSpider ID108947

  • 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-α-glutamyl-L-prolinamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-α-glutamyl-L-prolinamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-α-glutamyl-L-prolinamide [French] [ACD/IUPAC Name]
85541-78-2 [RN]
L-Prolinamide, 5-oxo-L-prolyl-L-α-glutamyl- [ACD/Index Name]
(4S)-5-[(2S)-2-CARBAMOYLPYRROLIDIN-1-YL]-5-OXO-4-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PENTANOIC ACID
(Glu2)-TRH
(S)-5-((S)-2-carbamoylpyrrolidin-1-yl)-5-oxo-4-((S)-5-oxopyrrolidine-2-carboxamido)pentanoic acid
Fertilization Promoting Peptide
Glp-glu-pronh2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NMJ3YG49SE [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 899.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 141.9±6.0 kJ/mol
    Flash Point: 498.0±34.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 82.8±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: -2.97
    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): -5.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 159 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 69.0±3.0 dyne/cm
    Molar Volume: 250.2±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.25E-017  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  7656
       log Kow used: -1.67 (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 :   6.83E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.634E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -23.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4921
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5638  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.5438  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5173
   Biowin6 (MITI Non-Linear Model):   0.2069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8837
 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):  1.81E-011 Pa (1.36E-013 mm Hg)
  Log Koa (Koawin est  ): 21.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+005 
       Octanol/air (Koa) model:  1.88E+009 
   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 =  67.0213 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 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    :  1053
      Log Koc:  3.022 

 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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+022  hours   (6.724E+020 days)
    Half-Life from Model Lake :  1.76E+023  hours   (7.335E+021 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       1.49e-011       3.83         1000       
   Water     46.4            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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