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ChemSpider 2D Image | L-Alanyl-N-{(2S)-1-[(2S)-2-formyl-1-pyrrolidinyl]-4-methyl-1-oxo-4-penten-2-yl}-D-phenylalaninamide | C23H32N4O4

L-Alanyl-N-{(2S)-1-[(2S)-2-formyl-1-pyrrolidinyl]-4-methyl-1-oxo-4-penten-2-yl}-D-phenylalaninamide

  • Molecular FormulaC23H32N4O4
  • Average mass428.525 Da
  • Monoisotopic mass428.242371 Da
  • ChemSpider ID167099

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Benzenepropanamide, α-[[(2S)-2-amino-1-oxopropyl]amino]-N-[(1S)-1-[[(2S)-2-formyl-1-pyrrolidinyl]carbonyl]-3-methyl-3-buten-1-yl]-, (αR)- [ACD/Index Name]
L-Alanyl-N-{(2S)-1-[(2S)-2-formyl-1-pyrrolidinyl]-4-methyl-1-oxo-4-penten-2-yl}-D-phenylalaninamid [German] [ACD/IUPAC Name]
L-Alanyl-N-{(2S)-1-[(2S)-2-formyl-1-pyrrolidinyl]-4-methyl-1-oxo-4-penten-2-yl}-D-phenylalaninamide [ACD/IUPAC Name]
L-Alanyl-N-{(2S)-1-[(2S)-2-formyl-1-pyrrolidinyl]-4-méthyl-1-oxo-4-pentén-2-yl}-D-phénylalaninamide [French] [ACD/IUPAC Name]
(2R)-2-[(2S)-2-AMINOPROPANAMIDO]-N-[(2S)-1-[(2S)-2-FORMYLPYRROLIDIN-1-YL]-4-METHYL-1-OXOPENT-4-EN-2-YL]-3-PHENYLPROPANAMIDE
151545-20-9 [RN]
Cyclic (prolyl-alanyl-D-phenylalanyl-leucyl)
Cyclo pafl
cyclo(prolyl-alanyl-phenylalanyl-leucyl)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 735.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.6±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.50
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 3.99
ACD/KOC (pH 7.4): 69.62
Polar Surface Area: 122 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 354.9±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-012 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):  321.4
       log Kow used: 0.94 (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:
       Aldehydes
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.965E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -17.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7952
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0835  (months      )
   Biowin4 (Primary Survey Model) :   4.0220  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2294
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0468
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 18.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  1.21E+006 
   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 = 171.6456 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.019E+005
      Log Koc:  5.008 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.812E+016  hours   (1.172E+015 days)
    Half-Life from Model Lake : 3.068E+017  hours   (1.278E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.48e-007       1.4          1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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