ChemSpider 2D Image | N-[(2S)-4,4,4-Trifluoro-3-oxo-1-phenyl-2-butanyl]acetamide | C12H12F3NO2

N-[(2S)-4,4,4-Trifluoro-3-oxo-1-phenyl-2-butanyl]acetamide

  • Molecular FormulaC12H12F3NO2
  • Average mass259.224 Da
  • Monoisotopic mass259.082001 Da
  • ChemSpider ID111257

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,1,1-trifluoro-3-acetamido-4-phenyl butan-2-one(n-acetyl-l-phenylalanyl trifluoromethyl ketone)
Acetamide, N-[(1S)-3,3,3-trifluoro-2-oxo-1-(phenylmethyl)propyl]- [ACD/Index Name]
N-[(2S)-4,4,4-Trifluor-3-oxo-1-phenyl-2-butanyl]acetamid [German] [ACD/IUPAC Name]
N-[(2S)-4,4,4-Trifluoro-3-oxo-1-phenyl-2-butanyl]acetamide [ACD/IUPAC Name]
N-[(2S)-4,4,4-Trifluoro-3-oxo-1-phényl-2-butanyl]acétamide [French] [ACD/IUPAC Name]
(S)-N-(3,3,3-Trifluoro-2-oxo-1-(phenylmethyl)propyl)acetamide
128656-63-3 [RN]
Acetamide, N-(3,3,3-trifluoro-2-oxo-1-(phenylmethyl)propyl)-, (S)-
acetyl-phenylalanyl trifluoromethyl ketone
Ac-Phe-CF3
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 379.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.0±27.9 °C
Index of Refraction: 1.473
Molar Refractivity: 58.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.19
ACD/KOC (pH 5.5): 370.13
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.19
ACD/KOC (pH 7.4): 370.13
Polar Surface Area: 46 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 208.1±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-006  (Modified Grain method)
    Subcooled liquid VP: 7.7E-005 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):  1019
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3026.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -7.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5035
   Biowin2 (Non-Linear Model)     :   0.1509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9838  (months      )
   Biowin4 (Primary Survey Model) :   3.3189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1726
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7499
 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):  0.0103 Pa (7.7E-005 mm Hg)
  Log Koa (Koawin est  ): 9.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  0.000748 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.0565 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6658 E-12 cm3/molecule-sec
      Half-Life =     1.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717
      Log Koc:  2.855 

 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 = 0.485 (BCF = 3.055)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.391E+006  hours   (1.413E+005 days)
    Half-Life from Model Lake : 3.699E+007  hours   (1.541E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00253         26.6         1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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