ChemSpider 2D Image | CF3-dba | C19H12F6O

CF3-dba

  • Molecular FormulaC19H12F6O
  • Average mass370.288 Da
  • Monoisotopic mass370.079224 Da
  • ChemSpider ID4523331
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,4E)-1,5-Bis[4-(trifluormethyl)phenyl]-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis[4-(trifluoromethyl)phenyl]1,4-pentadien-3-on
(1E,4E)-1,5-Bis[4-(trifluoromethyl)phenyl]-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis[4-(trifluorométhyl)phényl]-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
1,4-Pentadien-3-one, 1,5-bis[4-(trifluoromethyl)phenyl]-, (1E,4E)- [ACD/Index Name]
103836-71-1 [RN]
CF3-dba
MFCD05662426
(1E,4E)-1,5-Bis(4-(trifluoromethyl)phenyl)penta-1,4-dien-3-one
(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 402.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.3±3.0 kJ/mol
Flash Point: 153.1±22.9 °C
Index of Refraction: 1.538
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 5.74
ACD/BCF (pH 5.5): 13493.96
ACD/KOC (pH 5.5): 31473.28
ACD/LogD (pH 7.4): 5.74
ACD/BCF (pH 7.4): 13493.96
ACD/KOC (pH 7.4): 31473.28
Polar Surface Area: 17 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 279.9±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-006  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  0.03888
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037299 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.434E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -4.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4628
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7425  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0770
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6133
 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):  0.0076 Pa (5.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000395 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0141 
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.2169 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.5369 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.191 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.819 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.093E+005
      Log Koc:  5.785 

 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 = 3.879 (BCF = 7577)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        541  hours   (22.54 days)
    Half-Life from Model Lake :       6064  hours   (252.6 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0223          4.29         1000       
   Water     1.68            4.32e+003    1000       
   Soil      48.3            8.64e+003    1000       
   Sediment  50              3.89e+004    0          
     Persistence Time: 8.67e+003 hr




                    

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