ChemSpider 2D Image | (2S)-1-(5-Oxo-L-prolyl-L-histidyl)-2-piperidinecarboxamide | C17H24N6O4

(2S)-1-(5-Oxo-L-prolyl-L-histidyl)-2-piperidinecarboxamide

  • Molecular FormulaC17H24N6O4
  • Average mass376.410 Da
  • Monoisotopic mass376.185913 Da
  • ChemSpider ID8605024

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-1-(5-Oxo-L-prolyl-L-histidyl)-2-piperidincarboxamid [German] [ACD/IUPAC Name]
(2S)-1-(5-Oxo-L-prolyl-L-histidyl)-2-piperidinecarboxamide [ACD/IUPAC Name]
(2S)-1-(5-Oxo-L-prolyl-L-histidyl)-2-pipéridinecarboxamide [French] [ACD/IUPAC Name]
2-Piperidinecarboxamide, 1-[(2S)-3-(1H-imidazol-5-yl)-1-oxo-2-[[[(2S)-5-oxo-2-pyrrolidinyl]carbonyl]amino]propyl]-, (2S)- [ACD/Index Name]
2-PIPERIDINECARBOXAMIDE, 1-[N-(5-OXO-L-PROLYL)-L-HISTIDYL]-, (S)-
55720-46-2 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 963.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 536.7±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -3.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.41
Polar Surface Area: 150 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 272.6±3.0 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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  782.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-019  (Modified Grain method)
    Subcooled liquid VP: 9.88E-016 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):  2025
       log Kow used: -1.15 (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 :   5.17E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.528E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -22.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4636
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0756  (months      )
   Biowin4 (Primary Survey Model) :   4.0578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1521
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5551
 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):  1.32E-013 Pa (9.88E-016 mm Hg)
  Log Koa (Koawin est  ): 21.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+007 
       Octanol/air (Koa) model:  8.22E+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 = 162.1284 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 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    :  2.668E+004
      Log Koc:  4.426 

 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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.197E+021  hours   (9.155E+019 days)
    Half-Life from Model Lake : 2.397E+022  hours   (9.987E+020 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       1.66e-008       1.58         1000       
   Water     49.5            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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