ChemSpider 2D Image | 1-Methyl-L-histidyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-L-prolinamide | C17H24N6O4

1-Methyl-L-histidyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-L-prolinamide

  • Molecular FormulaC17H24N6O4
  • Average mass376.410 Da
  • Monoisotopic mass376.185913 Da
  • ChemSpider ID142115
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-Methyl-L-histidyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-L-prolinamid [German] [ACD/IUPAC Name]
1-Methyl-L-histidyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-L-prolinamide [ACD/IUPAC Name]
1-Méthyl-L-histidyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]carbonyl}-L-prolinamide [French] [ACD/IUPAC Name]
L-Prolinamide, 1-methyl-L-histidyl-N-[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]- [ACD/Index Name]
(HIS(1-ME)2)-TRH
1-Methylthyrotropin-releasing hormone
1-Methyl-trh
1-Me-Thyrotropin-releasing hormone
34367-55-0 [RN]
61070-21-1 [RN]
More...

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

Density: 1.6±0.1 g/cm3
Boiling Point: 800.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 437.8±34.3 °C
Index of Refraction: 1.721
Molar Refractivity: 95.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -4.96
ACD/LogD (pH 5.5): -5.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 241.4±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) =  -3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  769.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-019  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  1.371e+005
       log Kow used: -3.30 (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
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.30  (KowWin est)
  Log Kaw used:  -21.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1971
   Biowin2 (Non-Linear Model)     :   0.9913
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2085  (months      )
   Biowin4 (Primary Survey Model) :   3.6903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0872
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2016
 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):  3.04E-013 Pa (2.28E-015 mm Hg)
  Log Koa (Koawin est  ): 18.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E+006 
       Octanol/air (Koa) model:  3.62E+005 
   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 = 182.6987 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 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    :  2.343E+004
      Log Koc:  4.370 

 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: -3.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+020  hours   (5.696E+018 days)
    Half-Life from Model Lake : 1.491E+021  hours   (6.213E+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       1.11e-007       1.4          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




                    

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