ChemSpider 2D Image | (2Z)-4,4,4-Trifluoro-2-{[(3-methylphenyl)amino]methylene}-1-phenyl-1,3-butanedione | C18H14F3NO2

(2Z)-4,4,4-Trifluoro-2-{[(3-methylphenyl)amino]methylene}-1-phenyl-1,3-butanedione

  • Molecular FormulaC18H14F3NO2
  • Average mass333.305 Da
  • Monoisotopic mass333.097656 Da
  • ChemSpider ID1609264

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-4,4,4-Trifluor-2-{[(3-methylphenyl)amino]methylen}-1-phenyl-1,3-butandion [German] [ACD/IUPAC Name]
(2Z)-4,4,4-Trifluoro-2-{[(3-methylphenyl)amino]methylene}-1-phenyl-1,3-butanedione [ACD/IUPAC Name]
(2Z)-4,4,4-Trifluoro-2-{[(3-méthylphényl)amino]méthylène}-1-phényl-1,3-butanedione [French] [ACD/IUPAC Name]
(2Z)-4,4,4-Trifluoro-2-{[(3-methylphenyl)amino]methylene}-1-phenylbutane-1,3-dione
1,3-Butanedione, 4,4,4-trifluoro-2-[[(3-methylphenyl)amino]methylene]-1-phenyl-, (2Z)- [ACD/Index Name]
(2Z)-4,4,4-trifluoro-2-[(3-methylanilino)methylidene]-1-phenylbutane-1,3-dione
(2Z)-4,4,4-trifluoro-2-{[(3-methylphenyl)amino]methylidene}-1-phenylbutane-1,3-dione
4,4,4-trifluoro-2-{[(3-methylphenyl)amino]methylene}-1-phenylbutane-1,3-dione
615273-46-6 [RN]

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

ZINC02712887 [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: 388.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.8±27.9 °C
Index of Refraction: 1.571
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1682.36
ACD/KOC (pH 5.5): 7091.04
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1682.36
ACD/KOC (pH 7.4): 7091.04
Polar Surface Area: 46 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 257.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.15E-007  (Modified Grain method)
    Subcooled liquid VP: 8.54E-006 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):  22.22
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6882 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -10.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.014
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0311
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7169  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0279
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3115
 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):  0.00114 Pa (8.54E-006 mm Hg)
  Log Koa (Koawin est  ): 13.014
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00263 
       Octanol/air (Koa) model:  2.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0869 
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7003 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.990 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1691
      Log Koc:  3.228 

 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 = 0.755 (BCF = 5.691)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.73E+008  hours   (1.971E+007 days)
    Half-Life from Model Lake :  5.16E+009  hours   (2.15E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       5.33e-006       1.95         1000       
   Water     6.98            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.187           3.89e+004    0          
     Persistence Time: 6.43e+003 hr

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