ChemSpider 2D Image | (2S)-2-Amino-N-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenyl-2-butanyl]amino}propanoyl]propanamide | C16H22ClN3O3

(2S)-2-Amino-N-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenyl-2-butanyl]amino}propanoyl]propanamide

  • Molecular FormulaC16H22ClN3O3
  • Average mass339.817 Da
  • Monoisotopic mass339.134979 Da
  • ChemSpider ID113552
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-2-Amino-N-[(2S)-2-{[(2S)-4-chlor-3-oxo-1-phenyl-2-butanyl]amino}propanoyl]propanamid [German] [ACD/IUPAC Name]
(2S)-2-Amino-N-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenyl-2-butanyl]amino}propanoyl]propanamide [ACD/IUPAC Name]
(2S)-2-Amino-N-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phényl-2-butanyl]amino}propanoyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, 2-amino-N-[(2S)-2-[[(1S)-3-chloro-2-oxo-1-(phenylmethyl)propyl]amino]-1-oxopropyl]-, (2S)- [ACD/Index Name]
(2S)-N-[(2S)-2-AMINOPROPANOYL]-2-{[(2S)-4-CHLORO-3-OXO-1-PHENYLBUTAN-2-YL]AMINO}PROPANAMIDE
102129-66-8 [RN]
AAPCK
Ala-ala-phe-chloromethyl ketone
alanyl-alanyl-phenylalanine chloromethyl ketone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 508.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 261.6±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.84
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.37
Polar Surface Area: 101 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 279.5±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-010 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):  340.7
       log Kow used: 0.01 (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
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.130E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -13.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9716
   Biowin2 (Non-Linear Model)     :   0.6162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2486  (months      )
   Biowin4 (Primary Survey Model) :   3.2575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2298
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2273
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 13.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  12.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.0214 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 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    :  1404
      Log Koc:  3.147 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+012  hours   (9.467E+010 days)
    Half-Life from Model Lake : 2.479E+013  hours   (1.033E+012 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       3.4e-005        1.79         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51.1            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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