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ChemSpider 2D Image | (3E)-1,1,1-Trifluoro-4-[(2-oxo-2-phenylethyl)amino]-3-penten-2-one | C13H12F3NO2

(3E)-1,1,1-Trifluoro-4-[(2-oxo-2-phenylethyl)amino]-3-penten-2-one

  • Molecular FormulaC13H12F3NO2
  • Average mass271.235 Da
  • Monoisotopic mass271.082001 Da
  • ChemSpider ID4903892
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-1,1,1-Trifluor-4-[(2-oxo-2-phenylethyl)amino]-3-penten-2-on [German] [ACD/IUPAC Name]
(3E)-1,1,1-Trifluoro-4-[(2-oxo-2-phenylethyl)amino]-3-penten-2-one [ACD/IUPAC Name]
(3E)-1,1,1-Trifluoro-4-[(2-oxo-2-phényléthyl)amino]-3-pentén-2-one [French] [ACD/IUPAC Name]
3-Penten-2-one, 1,1,1-trifluoro-4-[(2-oxo-2-phenylethyl)amino]-, (3E)- [ACD/Index Name]
(3E)-1,1,1-trifluoro-4-[(2-oxo-2-phenylethyl)amino]pent-3-en-2-one
339010-40-1 [RN]
MFCD00231864 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 325.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.7±27.9 °C
    Index of Refraction: 1.490
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 160.75
    ACD/KOC (pH 5.5): 1320.47
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 160.80
    ACD/KOC (pH 7.4): 1320.88
    Polar Surface Area: 46 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 219.2±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) =  1.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  325.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  93.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000107  (Modified Grain method)
        Subcooled liquid VP: 0.00049 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):  4450
           log Kow used: 1.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3949.9 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.05E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.582E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.89  (KowWin est)
      Log Kaw used:  -7.781  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.671
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3936
       Biowin2 (Non-Linear Model)     :   0.0109
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0883  (months      )
       Biowin4 (Primary Survey Model) :   3.1857  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3232
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1565
     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):  0.0653 Pa (0.00049 mm Hg)
      Log Koa (Koawin est  ): 9.671
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.59E-005 
           Octanol/air (Koa) model:  0.00115 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00166 
           Mackay model           :  0.00366 
           Octanol/air (Koa) model:  0.0843 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  55.3541 E-12 cm3/molecule-sec
          Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.319 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       Fraction sorbed to airborne particulates (phi): 0.00266 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  363.6
          Log Koc:  2.561 
    
     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 = -0.084 (BCF = 0.8232)
           log Kow used: 1.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.381E+006  hours   (9.92E+004 days)
        Half-Life from Model Lake : 2.597E+007  hours   (1.082E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.16  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     2.06  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       0.00304         3.89         1000       
       Water     25.7            1.44e+003    1000       
       Soil      74.2            2.88e+003    1000       
       Sediment  0.0899          1.3e+004     0          
         Persistence Time: 1.77e+003 hr
    
    
    
    
                        

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