ChemSpider 2D Image | N-Acetyl-L-alanyl-L-alanyl-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]-L-prolinamide | C23H33N5O5

N-Acetyl-L-alanyl-L-alanyl-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]-L-prolinamide

  • Molecular FormulaC23H33N5O5
  • Average mass459.539 Da
  • Monoisotopic mass459.248169 Da
  • ChemSpider ID4591106

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Prolinamide, N-acetyl-L-alanyl-L-alanyl-N-[(2S)-2-(methylamino)-1-oxo-3-phenylpropyl]- [ACD/Index Name]
N-Acetyl-L-alanyl-L-alanyl-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]-L-prolinamid [German] [ACD/IUPAC Name]
N-Acetyl-L-alanyl-L-alanyl-N-[(2S)-2-(methylamino)-3-phenylpropanoyl]-L-prolinamide [ACD/IUPAC Name]
N-Acétyl-L-alanyl-L-alanyl-N-[(2S)-2-(méthylamino)-3-phénylpropanoyl]-L-prolinamide [French] [ACD/IUPAC Name]
(2S)-N-[(2S)-1-[(2S)-2-[(2S)-2-ACETAMIDOPROPANAMIDO]PROPANOYL]PYRROLIDINE-2-CARBONYL]-2-(METHYLAMINO)-3-PHENYLPROPANAMIDE
151657-05-5 [RN]
Acaapfnme
Ac-Ala-ala-pro-phe-NH-Me
Acetyl-alanyl-alanyl-prolyl-(N-methyl)phenylalaninamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 789.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 114.8±3.0 kJ/mol
Flash Point: 431.2±32.9 °C
Index of Refraction: 1.551
Molar Refractivity: 121.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -0.55
ACD/LogD (pH 5.5): -1.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.97
Polar Surface Area: 137 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 379.3±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) =  -1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  828.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-020  (Modified Grain method)
    Subcooled liquid VP: 5.51E-017 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):  493.7
       log Kow used: -1.04 (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 :   2.46E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.04  (KowWin est)
  Log Kaw used:  -23.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4958
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9926  (months      )
   Biowin4 (Primary Survey Model) :   3.7806  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3352
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2074
 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):  7.35E-015 Pa (5.51E-017 mm Hg)
  Log Koa (Koawin est  ): 22.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E+008 
       Octanol/air (Koa) model:  2.23E+010 
   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 = 145.4724 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 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    :  3.699E+006
      Log Koc:  6.568 

 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: -1.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.102E+022  hours   (2.126E+021 days)
    Half-Life from Model Lake : 5.566E+023  hours   (2.319E+022 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       1.48e-008       1.76         1000       
   Water     49.4            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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