ChemSpider 2D Image | 5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S,3S)-3-methyl-2-pyrrolidinyl]carbonyl}-L-alaninamide | C17H24N6O4

5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S,3S)-3-methyl-2-pyrrolidinyl]carbonyl}-L-alaninamide

  • Molecular FormulaC17H24N6O4
  • Average mass376.410 Da
  • Monoisotopic mass376.185913 Da
  • ChemSpider ID151684

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S,3S)-3-methyl-2-pyrrolidinyl]carbonyl}-L-alaninamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S,3S)-3-methyl-2-pyrrolidinyl]carbonyl}-L-alaninamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-{[(2S,3S)-3-méthyl-2-pyrrolidinyl]carbonyl}-L-alaninamide [French] [ACD/IUPAC Name]
L-Alaninamide, 5-oxo-L-prolyl-3-(4H-imidazol-4-yl)-N-[[(2S,3S)-3-methyl-2-pyrrolidinyl]carbonyl]- [ACD/Index Name]
(2S)-3-(4H-IMIDAZOL-4-YL)-N-[(2S,3S)-3-METHYLPYRROLIDINE-2-CARBONYL]-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PROPANAMIDE
61406-69-7 [RN]
Pyr-his-3-mep-NH2
Pyr-his-3-mepro-NH2
Pyroglutamyl-histidyl-3-methylprolinamide
Pyroglutamyl-histidyl-methylprolinamide(3)

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.731
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -3.51
ACD/LogD (pH 5.5): -5.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 67.6±7.0 dyne/cm
Molar Volume: 237.2±7.0 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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  765.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-019  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  2306
       log Kow used: -1.22 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.22  (KowWin est)
  Log Kaw used:  -21.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1425
   Biowin2 (Non-Linear Model)     :   0.9846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0316
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5852
 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):  3.71E-013 Pa (2.78E-015 mm Hg)
  Log Koa (Koawin est  ): 19.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+006 
       Octanol/air (Koa) model:  1.55E+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 = 134.8219 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 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    :  2.411E+005
      Log Koc:  5.382 

 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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.875E+019  hours   (2.031E+018 days)
    Half-Life from Model Lake : 5.318E+020  hours   (2.216E+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       3.02e-007       1.9          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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