ChemSpider 2D Image | 5-Oxo-L-prolyl-L-seryl-L-phenylalaninamide | C17H22N4O5

5-Oxo-L-prolyl-L-seryl-L-phenylalaninamide

  • Molecular FormulaC17H22N4O5
  • Average mass362.380 Da
  • Monoisotopic mass362.159027 Da
  • ChemSpider ID113124
  • 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-seryl-L-phenylalaninamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-seryl-L-phenylalaninamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-L-séryl-L-phénylalaninamide [French] [ACD/IUPAC Name]
L-Phenylalaninamide, 5-oxo-L-prolyl-L-seryl- [ACD/Index Name]
(2S)-N-[(1S)-1-CARBAMOYL-2-PHENYLETHYL]-3-HYDROXY-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PROPANAMIDE
100218-02-8 [RN]
L-Phenylalaninamide,5-oxo-L-prolyl-L-seryl- (9CI)
Pglu-ser-phe-NH2
Pyroglutamyl-seryl-phenylalaninamide
Pyroglutamyl-seryl-phenylalanine amide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 893.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.0±3.0 kJ/mol
Flash Point: 493.9±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -1.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.91
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.91
Polar Surface Area: 151 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 269.5±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) =  -1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-021  (Modified Grain method)
    Subcooled liquid VP: 3.43E-018 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):  1.216e+004
       log Kow used: -1.96 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.255E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.96  (KowWin est)
  Log Kaw used:  -24.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7571
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2886  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2871
   Biowin6 (MITI Non-Linear Model):   0.0880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1897
 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):  4.57E-016 Pa (3.43E-018 mm Hg)
  Log Koa (Koawin est  ): 22.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+009 
       Octanol/air (Koa) model:  4.14E+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 =  68.8913 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.863 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    :  5046
      Log Koc:  3.703 

 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: -1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.01E+022  hours   (2.921E+021 days)
    Half-Life from Model Lake : 7.647E+023  hours   (3.186E+022 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       1.56e-007       3.73         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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