ChemSpider 2D Image | 5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-L-alanyl-L-prolyl-beta-alaninamide | C19H27N7O5

5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-L-alanyl-L-prolyl-β-alaninamide

  • Molecular FormulaC19H27N7O5
  • Average mass433.462 Da
  • Monoisotopic mass433.207367 Da
  • ChemSpider ID168340

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-L-alanyl-L-prolyl-β-alaninamid [German] [ACD/IUPAC Name]
5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-L-alanyl-L-prolyl-β-alaninamide [ACD/IUPAC Name]
5-Oxo-L-prolyl-3-(4H-imidazol-4-yl)-L-alanyl-L-prolyl-β-alaninamide [French] [ACD/IUPAC Name]
β-Alaninamide, 5-oxo-L-prolyl-3-(4H-imidazol-4-yl)-L-alanyl-L-prolyl- [ACD/Index Name]
(2S)-N-[(2S)-1-[(2S)-2-[(2-CARBAMOYLETHYL)CARBAMOYL]PYRROLIDIN-1-YL]-3-(4H-IMIDAZOL-4-YL)-1-OXOPROPAN-2-YL]-5-OXOPYRROLIDINE-2-CARBOXAMIDE
55536-95-3 [RN]
Linear β-ala-thyrotropin-releasing hormone
Pglu-his-pro-β-ala-NH2
Pyroglutamyl-histidyl-prolyl-β-alaninamide
Thyrotropin-releasing hormone, linear β-ala-
More...

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: 1.730
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -3.81
ACD/LogD (pH 5.5): -3.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 73.8±7.0 dyne/cm
Molar Volume: 270.2±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) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  820.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-020  (Modified Grain method)
    Subcooled liquid VP: 9E-017 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):  1542
       log Kow used: -1.43 (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 :   7.78E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.510E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -27.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5919
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9702  (months      )
   Biowin4 (Primary Survey Model) :   4.2495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3141
   Biowin6 (MITI Non-Linear Model):   0.0212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4940
 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):  1.2E-014 Pa (9E-017 mm Hg)
  Log Koa (Koawin est  ): 26.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+008 
       Octanol/air (Koa) model:  2.86E+013 
   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 =  91.5832 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 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    :  1.879E+006
      Log Koc:  6.274 

 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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+026  hours   (6.528E+024 days)
    Half-Life from Model Lake : 1.709E+027  hours   (7.122E+025 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       2.84e-012       2.8          1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement