ChemSpider 2D Image | Nalpha-Acetyl-N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]-L-phenylalaninamide | C20H24N2O3

Nα-Acetyl-N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]-L-phenylalaninamide

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID166255
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

Benzenepropanamide, α-(acetylamino)-N-[(1S)-2-hydroxy-1-(phenylmethyl)ethyl]-, (αS)- [ACD/Index Name]
Nα-Acetyl-N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]-L-phenylalaninamid [German] [ACD/IUPAC Name]
Nα-Acetyl-N-[(2S)-1-hydroxy-3-phenyl-2-propanyl]-L-phenylalaninamide [ACD/IUPAC Name]
Nα-Acétyl-N-[(2S)-1-hydroxy-3-phényl-2-propanyl]-L-phénylalaninamide [French] [ACD/IUPAC Name]
(2S)-2-ACETAMIDO-N-[(2S)-1-HYDROXY-3-PHENYLPROPAN-2-YL]-3-PHENYLPROPANAMIDE
57449-34-0 [RN]
Benzenepropanamide, α-(acetylamino)-N-(1-(hydroxymethyl)-2-phenylethyl)-, (S-(R*,R*))-
N-Acetyl-L-phenylalanyl-L-phenylalanine alcohol
N-acetyl-l-phenylalanyl-l-phenylalaninol
N-acetylphenylalanylphenylalanine alcohol
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 663.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 354.8±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.07
ACD/KOC (pH 5.5): 318.84
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.07
ACD/KOC (pH 7.4): 318.84
Polar Surface Area: 78 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 292.1±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-015  (Modified Grain method)
    Subcooled liquid VP: 4.22E-013 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):  225.6
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13246 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.800E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -14.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5300
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7696  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0330
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3137
 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):  5.63E-011 Pa (4.22E-013 mm Hg)
  Log Koa (Koawin est  ): 15.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E+004 
       Octanol/air (Koa) model:  2.34E+003 
   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 =  49.1156 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.613 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    :  4532
      Log Koc:  3.656 

 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 = -0.001 (BCF = 0.9981)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.502E+012  hours   (3.126E+011 days)
    Half-Life from Model Lake : 8.184E+013  hours   (3.41E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       0.00531         5.23         1000       
   Water     28              900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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