ChemSpider 2D Image | 5-Oxo-L-prolyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]carbonyl}-3-(4H-imidazol-4-yl)-L-alaninamide | C18H26N6O4

5-Oxo-L-prolyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]carbonyl}-3-(4H-imidazol-4-yl)-L-alaninamide

  • Molecular FormulaC18H26N6O4
  • Average mass390.437 Da
  • Monoisotopic mass390.201538 Da
  • ChemSpider ID165856
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

5-Oxo-L-prolyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]carbonyl}-3-(4H-imidazol-4-yl)-L-alaninamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-N-{[(2S)-1-ethyl-2-pyrrolidinyl]carbonyl}-3-(4H-imidazol-4-yl)-L-alaninamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-N-{[(2S)-1-éthyl-2-pyrrolidinyl]carbonyl}-3-(4H-imidazol-4-yl)-L-alaninamide [French] [ACD/IUPAC Name]
L-Alaninamide, 5-oxo-L-prolyl-N-[[(2S)-1-ethyl-2-pyrrolidinyl]carbonyl]-3-(4H-imidazol-4-yl)- [ACD/Index Name]
(2S)-N-[(2S)-1-ETHYLPYRROLIDINE-2-CARBONYL]-3-(4H-IMIDAZOL-4-YL)-2-{[(2S)-5-OXOPYRROLIDIN-2-YL]FORMAMIDO}PROPANAMIDE
38982-99-9 [RN]
N-Ethylamide-thyroliberin
Thyroliberin N-ethylamide
Thyroliberin N-etnh2

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -3.08
ACD/LogD (pH 5.5): -5.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 63.9±7.0 dyne/cm
Molar Volume: 259.3±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) =  -0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.2E-019  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  1080
       log Kow used: -0.93 (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 :   5.12E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.376E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (KowWin est)
  Log Kaw used:  -20.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.6511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9731  (months      )
   Biowin4 (Primary Survey Model) :   3.4073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0716
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9708
 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):  4.15E-013 Pa (3.11E-015 mm Hg)
  Log Koa (Koawin est  ): 19.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+006 
       Octanol/air (Koa) model:  1.38E+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 = 143.4196 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.895 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    :  3.5E+005
      Log Koc:  5.544 

 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: -0.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.26E+019  hours   (9.415E+017 days)
    Half-Life from Model Lake : 2.465E+020  hours   (1.027E+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       4.9e-007        1.79         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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