ChemSpider 2D Image | 3-[4-(trifluoromethyl)benzylidene]chroman-4-one | C17H11F3O2

3-[4-(trifluoromethyl)benzylidene]chroman-4-one

  • Molecular FormulaC17H11F3O2
  • Average mass304.263 Da
  • Monoisotopic mass304.071106 Da
  • ChemSpider ID1723398

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-3-[4-(Trifluormethyl)benzyliden]-2,3-dihydro-4H-chromen-4-on [German] [ACD/IUPAC Name]
(3E)-3-[4-(Trifluoromethyl)benzylidene]-2,3-dihydro-4H-chromen-4-one [ACD/IUPAC Name]
(3E)-3-[4-(Trifluorométhyl)benzylidène]-2,3-dihydro-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-[4-(trifluoromethyl)benzylidene]chroman-4-one
4H-1-Benzopyran-4-one, 2,3-dihydro-3-[[4-(trifluoromethyl)phenyl]methylene]-, (3E)- [ACD/Index Name]
(3E)-3-{[4-(trifluoromethyl)phenyl]methylidene}-3,4-dihydro-2H-1-benzopyran-4-one
3-((E)-(4-(TRIFLUOROMETHYL)PHENYL)METHYLIDENE)-2,3-DIHYDRO-4H-CHROMEN-4-ONE
3-{(E)-[4-(trifluoromethyl)phenyl]methylidene}-2,3-dihydro-4H-chromen-4-one
796862-19-6 [RN]
MFCD00176769 [MDL number]

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

ZINC00103797 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 408.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 193.9±23.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 4.77
    ACD/BCF (pH 5.5): 2489.34
    ACD/KOC (pH 5.5): 9386.70
    ACD/LogD (pH 7.4): 4.77
    ACD/BCF (pH 7.4): 2489.34
    ACD/KOC (pH 7.4): 9386.70
    Polar Surface Area: 26 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 225.1±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-006  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.6706
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.570E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -5.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2210
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9332  (months      )
   Biowin4 (Primary Survey Model) :   3.1892  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3348
 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):  0.00424 Pa (3.18E-005 mm Hg)
  Log Koa (Koawin est  ): 10.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000708 
       Octanol/air (Koa) model:  0.00883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0249 
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  0.414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0838 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.289 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.942E+004
      Log Koc:  4.288 

 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 = 2.281 (BCF = 190.9)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+004  hours   (686.4 days)
    Half-Life from Model Lake : 1.799E+005  hours   (7494 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.0273          1.4          1000       
   Water     8.93            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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