ChemSpider 2D Image | N-[(2S)-1-Oxo-3-phenyl-2-propanyl]-N~2~-(trifluoroacetyl)-L-alaninamide | C14H15F3N2O3

N-[(2S)-1-Oxo-3-phenyl-2-propanyl]-N2-(trifluoroacetyl)-L-alaninamide

  • Molecular FormulaC14H15F3N2O3
  • Average mass316.276 Da
  • Monoisotopic mass316.103485 Da
  • ChemSpider ID168774

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

N-[(2S)-1-Oxo-3-phényl-2-propanyl]-N2-(2,2,2-trifluoroacétyl)-L-alaninamide [French] [ACD/IUPAC Name]
N-[(2S)-1-Oxo-3-phenyl-2-propanyl]-N2-(trifluoracetyl)-L-alaninamid [German] [ACD/IUPAC Name]
N-[(2S)-1-Oxo-3-phenyl-2-propanyl]-N2-(trifluoroacetyl)-L-alaninamide [ACD/IUPAC Name]
Propanamide, N-[(1S)-1-formyl-2-phenylethyl]-2-[(2,2,2-trifluoroacetyl)amino]-, (2S)- [ACD/Index Name]
(2S)-N-[(2S)-1-OXO-3-PHENYLPROPAN-2-YL]-2-(2,2,2-TRIFLUOROACETAMIDO)PROPANAMIDE
73488-89-8 [RN]
N-Trifluoroacetyl-ala-phe-aldehyde
N-Trifluoroacetyl-L-alanyl-L-phenylalaninal
Propanamide, N-(1-formyl-2-phenylethyl)-2-((trifluoroacetyl)amino)-, (S-(R*,R*))-
Tfaapa

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

Density: 1.3±0.1 g/cm3
Boiling Point: 483.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.3±28.7 °C
Index of Refraction: 1.489
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.16
ACD/KOC (pH 5.5): 232.01
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.06
ACD/KOC (pH 7.4): 230.37
Polar Surface Area: 75 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 247.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 9.26E-008 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):  1197
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95830 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -9.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9642
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8483  (months      )
   Biowin4 (Primary Survey Model) :   3.6609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9691
 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):  1.23E-005 Pa (9.26E-008 mm Hg)
  Log Koa (Koawin est  ): 10.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  0.0132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  0.514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0811 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  988.5
      Log Koc:  2.995 

 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 = 0.125 (BCF = 1.335)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.954E+008  hours   (8.14E+006 days)
    Half-Life from Model Lake : 2.131E+009  hours   (8.88E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000769        5.96         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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