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ChemSpider 2D Image | 1-Methyl-N-{[(2S)-6-oxo-2-piperidinyl]carbonyl}-L-histidyl-L-prolinamide | C18H26N6O4

1-Methyl-N-{[(2S)-6-oxo-2-piperidinyl]carbonyl}-L-histidyl-L-prolinamide

  • Molecular FormulaC18H26N6O4
  • Average mass390.437 Da
  • Monoisotopic mass390.201538 Da
  • ChemSpider ID17226353

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Methyl-N-{[(2S)-6-oxo-2-piperidinyl]carbonyl}-L-histidyl-L-prolinamid [German] [ACD/IUPAC Name]
1-Methyl-N-{[(2S)-6-oxo-2-piperidinyl]carbonyl}-L-histidyl-L-prolinamide [ACD/IUPAC Name]
1-Méthyl-N-{[(2S)-6-oxo-2-pipéridinyl]carbonyl}-L-histidyl-L-prolinamide [French] [ACD/IUPAC Name]
1-methyl-N-{[(2S)-6-oxopiperidin-2-yl]carbonyl}-L-histidyl-L-prolinamide
L-Prolinamide, 1-methyl-N-[[(2S)-6-oxo-2-piperidinyl]carbonyl]-L-histidyl- [ACD/Index Name]
(2S)-1-{(2S)-3-(1-methyl-1H-4-imidazolyl)-2-[(2S)-6-oxohexahydro-2-pyridinylcarboxamido]propanoyl}azolane-2-carboxamide
CHEMBL223972

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

Density: 1.5±0.1 g/cm3
Boiling Point: 921.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 511.3±34.3 °C
Index of Refraction: 1.705
Molar Refractivity: 100.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -2.50
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.18
Polar Surface Area: 139 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 257.5±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  754.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-018  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  565.9
       log Kow used: -0.61 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -21.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4569
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0446  (months      )
   Biowin4 (Primary Survey Model) :   4.0376  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6347
 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):  7.51E-013 Pa (5.63E-015 mm Hg)
  Log Koa (Koawin est  ): 20.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E+006 
       Octanol/air (Koa) model:  1.34E+008 
   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 = 157.2130 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.816 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    :  4.321E+004
      Log Koc:  4.636 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+020  hours   (4.382E+018 days)
    Half-Life from Model Lake : 1.147E+021  hours   (4.781E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.63e-008       1.63         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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