Found 13 results

Search term: MF = 'C_{17}H_{10}F_{4}O_{3}'
ChemSpider 2D Image | 3-(4-fluorophenyl)-3-oxoprop-1-enyl 4-(trifluoromethyl)benzoate | C17H10F4O3

3-(4-fluorophenyl)-3-oxoprop-1-enyl 4-(trifluoromethyl)benzoate

  • Molecular FormulaC17H10F4O3
  • Average mass338.253 Da
  • Monoisotopic mass338.056610 Da
  • ChemSpider ID4652424

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-3-(4-Fluorophenyl)-3-oxo-1-propen-1-yl 4-(trifluoromethyl)benzoate [ACD/IUPAC Name]
(1E)-3-(4-Fluorphenyl)-3-oxo-1-propen-1-yl-4-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
3-(4-fluorophenyl)-3-oxoprop-1-enyl 4-(trifluoromethyl)benzoate
4-(Trifluorométhyl)benzoate de (1E)-3-(4-fluorophényl)-3-oxo-1-propén-1-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(trifluoromethyl)-, (1E)-3-(4-fluorophenyl)-3-oxo-1-propen-1-yl ester [ACD/Index Name]
[(E)-3-(4-FLUOROPHENYL)-3-OXOPROP-1-ENYL]-4-(TRIFLUOROMETHYL)BENZOATE
4-Trifluoromethyl-benzoic acid 3-(4-fluoro-phenyl)-3-oxo-propenyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 403.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 190.7±23.6 °C
Index of Refraction: 1.528
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 757.80
ACD/KOC (pH 5.5): 4006.71
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 757.80
ACD/KOC (pH 7.4): 4006.71
Polar Surface Area: 43 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 38.1±3.0 dyne/cm
Molar Volume: 251.1±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-006  (Modified Grain method)
    Subcooled liquid VP: 4.35E-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):  2.258
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3167 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.082E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -5.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5629
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6495  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3055  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2944
 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):  0.0058 Pa (4.35E-005 mm Hg)
  Log Koa (Koawin est  ): 9.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000517 
       Octanol/air (Koa) model:  0.000394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0183 
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.0306 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2355 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  24.8955 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.772 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.029 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.146E+004
      Log Koc:  4.059 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.581E+001  L/mol-sec
  Kb Half-Life at pH 8:       5.376  hours  
  Kb Half-Life at pH 7:       2.240  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.624 (BCF = 42.05)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5496  hours   (229 days)
    Half-Life from Model Lake : 6.011E+004  hours   (2505 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.96  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0762          11.1         1000       
   Water     5.81            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  3.32            3.89e+004    0          
     Persistence Time: 5.09e+003 hr

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