ChemSpider 2D Image | 4-(Trifluoromethyl)phenylacetyl chloride | C9H6ClF3O

4-(Trifluoromethyl)phenylacetyl chloride

  • Molecular FormulaC9H6ClF3O
  • Average mass222.592 Da
  • Monoisotopic mass222.005920 Da
  • ChemSpider ID10627081

More details:

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

[4-(Trifluormethyl)phenyl]acetylchlorid [German] [ACD/IUPAC Name]
[4-(Trifluoromethyl)phenyl]acetyl chloride [ACD/IUPAC Name]
4-(Trifluoromethyl)phenylacetyl chloride
Benzeneacetyl chloride, 4-(trifluoromethyl)- [ACD/Index Name]
Chlorure de [4-(trifluorométhyl)phényl]acétyle [French] [ACD/IUPAC Name]
MFCD08458136 [MDL number]
2-(4-(TRIFLUOROMETHYL)PHENYL)ACETYL CHLORIDE
2-[4-(trifluoromethyl)phenyl]acetyl chloride
4-(2-Chloro-2-oxoethyl)benzotrifluoride
4-(2-Chloro-2-oxoethyl)benzotrifluoride, 4-[(Chlorocarbonyl)methyl]benzotrifluoride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 230.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 93.2±27.3 °C
Index of Refraction: 1.468
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.53
ACD/KOC (pH 5.5): 923.52
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.53
ACD/KOC (pH 7.4): 923.52
Polar Surface Area: 17 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 164.3±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0873  (Modified Grain method)
    Subcooled liquid VP: 0.0954 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):  441.9
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.889 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.786E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -1.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1758
   Biowin2 (Non-Linear Model)     :   0.0052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1195  (months      )
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0792
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3326
 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):  12.7 Pa (0.0954 mm Hg)
  Log Koa (Koawin est  ): 3.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  2.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.52E-006 
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  1.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0364 E-12 cm3/molecule-sec
      Half-Life =    10.320 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  664.8
      Log Koc:  2.823 

 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 = 0.993 (BCF = 9.84)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000467 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.393  hours
    Half-Life from Model Lake :      162.1  hours   (6.755 days)

 Removal In Wastewater Treatment:
    Total removal:              19.22  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:               17.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.4            248          1000       
   Water     28.9            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 416 hr

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