ChemSpider 2D Image | 4-(Trifluoroacetyl)benzoyl chloride | C9H4ClF3O2

4-(Trifluoroacetyl)benzoyl chloride

  • Molecular FormulaC9H4ClF3O2
  • Average mass236.575 Da
  • Monoisotopic mass235.985199 Da
  • ChemSpider ID13641764

More details:

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

4-(2,2,2-Trifluoroacetyl)benzoyl chloride
4-(Trifluoracetyl)benzoylchlorid [German] [ACD/IUPAC Name]
4-(Trifluoroacetyl)benzoyl chloride [ACD/IUPAC Name]
58808-60-9 [RN]
Benzoyl chloride, 4-(2,2,2-trifluoroacetyl)- [ACD/Index Name]
Chlorure de 4-(2,2,2-trifluoroacétyl)benzoyle [French] [ACD/IUPAC Name]
MFCD08447568 [MDL number]
4-(TRIFLUOROACETYL)BENZOIC ACID CHLORIDE
4-(TRIFLUOROACETYL)BENZOICACIDCHLORIDE
4-Trifluoroacetylbenzoyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2728981 [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: 275.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.4±3.0 kJ/mol
    Flash Point: 120.6±27.3 °C
    Index of Refraction: 1.486
    Molar Refractivity: 47.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 53.15
    ACD/KOC (pH 5.5): 598.03
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 53.15
    ACD/KOC (pH 7.4): 598.03
    Polar Surface Area: 34 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 163.8±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00836  (Modified Grain method)
    Subcooled liquid VP: 0.0161 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):  1376
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2442 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 :   1.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.891E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -4.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1213
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1409  (months      )
   Biowin4 (Primary Survey Model) :   3.2098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2111
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0625
 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):  2.15 Pa (0.0161 mm Hg)
  Log Koa (Koawin est  ): 5.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-006 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-005 
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  8.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7492 E-12 cm3/molecule-sec
      Half-Life =    14.276 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.43
      Log Koc:  1.802 

 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 = -0.360 (BCF = 0.4368)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        478  hours   (19.92 days)
    Half-Life from Model Lake :       5344  hours   (222.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.05            343          1000       
   Water     40.6            1.44e+003    1000       
   Soil      56.3            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 906 hr

    Click to predict properties on the Chemicalize site


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