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Search term: 15191-68-1 (Found by approved synonym)
ChemSpider 2D Image | 4,4,4-Trifluoro-1-(4-methoxyphenyl)-1,3-butanedione | C11H9F3O3

4,4,4-Trifluoro-1-(4-methoxyphenyl)-1,3-butanedione

  • Molecular FormulaC11H9F3O3
  • Average mass246.183 Da
  • Monoisotopic mass246.050385 Da
  • ChemSpider ID123381

More details:

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

1,3-Butanedione, 4,4,4-trifluoro-1-(4-methoxyphenyl)- [ACD/Index Name]
15191-68-1 [RN]
2,4-Butanedione, 1,1,1-trifluoro-4-(4-methoxyphenyl)-
4,4,4-Trifluor-1-(4-methoxyphenyl)-1,3-butandion [German] [ACD/IUPAC Name]
4,4,4-Trifluoro-1-(4-methoxyphenyl)-1,3-butanedione [ACD/IUPAC Name]
4,4,4-Trifluoro-1-(4-méthoxyphényl)-1,3-butanedione [French] [ACD/IUPAC Name]
4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
(4-Methoxybenzoyl)-1,1,1-trifluoroacetone
(4-methoxybenzoyl)-1,1,1-trifluoroacetone-
[15191-68-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03238723 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 309.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 136.2±21.4 °C
    Index of Refraction: 1.463
    Molar Refractivity: 52.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.24
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 72.94
    ACD/KOC (pH 5.5): 706.42
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 4.84
    ACD/KOC (pH 7.4): 46.83
    Polar Surface Area: 43 Å2
    Polarizability: 20.9±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 191.5±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00162  (Modified Grain method)
    Subcooled liquid VP: 0.00434 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):  2840
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1225.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.848E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -6.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.000
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2555
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0391  (months      )
   Biowin4 (Primary Survey Model) :   3.2508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5453
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2050
 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):  0.579 Pa (0.00434 mm Hg)
  Log Koa (Koawin est  ): 8.000
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-006 
       Octanol/air (Koa) model:  2.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  0.00196 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5095 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.13
      Log Koc:  1.654 

 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 = -0.691 (BCF = 0.2037)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.983E+005  hours   (1.243E+004 days)
    Half-Life from Model Lake : 3.254E+006  hours   (1.356E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       0.0308          12.5         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

    Click to predict properties on the Chemicalize site


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