ChemSpider 2D Image | N-(Trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide | C17H19F6N3O3

N-(Trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide

  • Molecular FormulaC17H19F6N3O3
  • Average mass427.341 Da
  • Monoisotopic mass427.133057 Da
  • ChemSpider ID393024

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

L-Alaninamide, N-(2,2,2-trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-(2,2,2-Trifluoroacétyl)-L-valyl-N-[4-(trifluorométhyl)phényl]-L-alaninamide [French] [ACD/IUPAC Name]
N-(Trifluoracetyl)-L-valyl-N-[4-(trifluormethyl)phenyl]-L-alaninamid [German] [ACD/IUPAC Name]
N-(Trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide [ACD/IUPAC Name]
0QN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 572.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.0±30.1 °C
Index of Refraction: 1.480
Molar Refractivity: 90.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.62
ACD/KOC (pH 5.5): 1519.82
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 193.83
ACD/KOC (pH 7.4): 1505.86
Polar Surface Area: 87 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 317.5±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-012  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  15.12
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  472.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.372E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1337
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1930
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9855
 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):  7.75E-008 Pa (5.81E-010 mm Hg)
  Log Koa (Koawin est  ): 13.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.7 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2298 E-12 cm3/molecule-sec
      Half-Life =     0.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.297 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.991E+004
      Log Koc:  4.954 

 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 = 1.226 (BCF = 16.83)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+010  hours   (5.482E+008 days)
    Half-Life from Model Lake : 1.435E+011  hours   (5.98E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       0.000658        10.6         1000       
   Water     12.3            4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 4.69e+003 hr

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