ChemSpider 2D Image | D-Phenylalanyl-N-{(2S)-3-methyl-2-[(2-oxo-3-piperidinyl)amino]butanoyl}-L-prolinamide | C24H35N5O4

D-Phenylalanyl-N-{(2S)-3-methyl-2-[(2-oxo-3-piperidinyl)amino]butanoyl}-L-prolinamide

  • Molecular FormulaC24H35N5O4
  • Average mass457.566 Da
  • Monoisotopic mass457.268890 Da
  • ChemSpider ID168955
  • defined stereocentres - 3 of 4 defined stereocentres


More details:






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

D-Phenylalanyl-N-{(2S)-3-methyl-2-[(2-oxo-3-piperidinyl)amino]butanoyl}-L-prolinamid [German] [ACD/IUPAC Name]
D-Phenylalanyl-N-{(2S)-3-methyl-2-[(2-oxo-3-piperidinyl)amino]butanoyl}-L-prolinamide [ACD/IUPAC Name]
D-Phénylalanyl-N-{(2S)-3-méthyl-2-[(2-oxo-3-pipéridinyl)amino]butanoyl}-L-prolinamide [French] [ACD/IUPAC Name]
L-Prolinamide, D-phenylalanyl-N-[(2S)-3-methyl-1-oxo-2-[(2-oxo-3-piperidinyl)amino]butyl]- [ACD/Index Name]
(2S)-N-[(2S)-1-[(2R)-2-AMINO-3-PHENYLPROPANOYL]PYRROLIDINE-2-CARBONYL]-3-METHYL-2-[(2-OXOPIPERIDIN-3-YL)AMINO]BUTANAMIDE
107759-05-7 [RN]
Cyclo(orn)-phe-pro-val
Cyclo(ornithyl)phenylalanyl-prolyl-valine
Phe-pro-val-cyclo(orn)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 739.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 401.2±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 124.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.95
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.92
Polar Surface Area: 134 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 369.4±5.0 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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-019  (Modified Grain method)
    Subcooled liquid VP: 7.21E-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):  117.4
       log Kow used: -0.30 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.898E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -21.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4404
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0756  (months      )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3519
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6237
 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):  9.61E-014 Pa (7.21E-016 mm Hg)
  Log Koa (Koawin est  ): 21.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E+007 
       Octanol/air (Koa) model:  3.85E+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 = 198.4054 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 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    :  4.394E+006
      Log Koc:  6.643 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.602E+020  hours   (6.673E+018 days)
    Half-Life from Model Lake : 1.747E+021  hours   (7.28E+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       3.48e-007       1.29         1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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