ChemSpider 2D Image | (1E,4E)-1-(Dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,4-pentadien-3-one | C14H14F3NO

(1E,4E)-1-(Dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,4-pentadien-3-one

  • Molecular FormulaC14H14F3NO
  • Average mass269.262 Da
  • Monoisotopic mass269.102753 Da
  • ChemSpider ID1220831

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1-(Dimethylamino)-5-[3-(trifluormethyl)phenyl]-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1-(Dimethylamino)-5-[3-(trifluoromethyl)phenyl]-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1-(Diméthylamino)-5-[3-(trifluorométhyl)phényl]-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]-, (1E,4E)- [ACD/Index Name]
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
338960-01-3 [RN]
MFCD00244688 [MDL number]

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

ZINC01392188 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 331.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 154.5±27.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 69.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 90.86
    ACD/KOC (pH 5.5): 797.51
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.71
    ACD/KOC (pH 7.4): 1112.18
    Polar Surface Area: 20 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 32.6±3.0 dyne/cm
    Molar Volume: 227.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000386  (Modified Grain method)
    Subcooled liquid VP: 0.00124 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):  1425
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.596 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 :   5.56E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.597E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -6.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0995
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8139  (months      )
   Biowin4 (Primary Survey Model) :   2.8746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0546
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4656
 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):  0.165 Pa (0.00124 mm Hg)
  Log Koa (Koawin est  ): 9.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-005 
       Octanol/air (Koa) model:  0.000326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000655 
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4821 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  38.7381 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.722 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.313 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    12.090 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4734
      Log Koc:  3.675 

 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 = 1.212 (BCF = 16.28)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.728E+005  hours   (7200 days)
    Half-Life from Model Lake : 1.885E+006  hours   (7.855E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0276          5.69         1000       
   Water     15.8            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  0.13            1.3e+004     0          
     Persistence Time: 2.12e+003 hr

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