ChemSpider 2D Image | Ethyl 4-(trifluoromethyl)benzoate | C10H9F3O2

Ethyl 4-(trifluoromethyl)benzoate

  • Molecular FormulaC10H9F3O2
  • Average mass218.173 Da
  • Monoisotopic mass218.055466 Da
  • ChemSpider ID455191

More details:

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

31083-14-4 [RN]
4-(Trifluorométhyl)benzoate d'éthyle [French] [ACD/IUPAC Name]
4-trifluoromethylbenzoic acid ester
583-02-8 [RN]
Benzoic acid, 4-(trifluoromethyl)-, ethyl ester [ACD/Index Name]
Ethyl 4-(trifluoromethyl)benzoate [ACD/IUPAC Name]
Ethyl-4-(trifluormethyl)benzoat [German] [ACD/IUPAC Name]
[4-(Trifluoromethyl)benzoic acid ethyl ester)
4-(Trifluoromethyl)benzoic acid ethyl ester
4-Trifluoromethyl-benzoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00013563 [DBID]
ZINC00162661 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 231.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 77.8±19.6 °C
Index of Refraction: 1.450
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 166.73
ACD/KOC (pH 5.5): 1355.59
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 166.73
ACD/KOC (pH 7.4): 1355.59
Polar Surface Area: 26 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 177.3±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  55.39
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.291 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.375E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -1.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2974
   Biowin2 (Non-Linear Model)     :   0.1572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5416
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  15.3 Pa (0.115 mm Hg)
  Log Koa (Koawin est  ): 5.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  2.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-006 
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  2.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7571 E-12 cm3/molecule-sec
      Half-Life =     6.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1020
      Log Koc:  3.009 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.898E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.379  days   
  Kb Half-Life at pH 7:     163.788  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.827 (BCF = 67.2)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000401 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.664  hours
    Half-Life from Model Lake :      163.8  hours   (6.826 days)

 Removal In Wastewater Treatment:
    Total removal:              22.38  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     8.10  percent
    Total to Air:               14.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.47            146          1000       
   Water     12.6            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.544           8.1e+003     0          
     Persistence Time: 834 hr

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