ChemSpider 2D Image | Parachlorobenzotrifluoride | C7H4ClF3

Parachlorobenzotrifluoride

  • Molecular FormulaC7H4ClF3
  • Average mass180.555 Da
  • Monoisotopic mass179.995361 Da
  • ChemSpider ID7116

More details:



Featured data source



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

1-Chlor-4-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Chloro-4-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
202-681-1 [EINECS]
4-Chlorobenzotrifluoride
4-Chloro-α,α,α-trifluorotoluene
4-Trifluoromethylchlorobenzene
98-56-6 [RN]
Benzene, 1-chloro-4-(trifluoromethyl)- [ACD/Index Name]
GR DXFFF [WLN]
More...

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

694YO34JHC [DBID]
UNII:694YO34JHC [DBID]
23720_FLUKA [DBID]
BRN 0510203 [DBID]
C26402_ALDRICH [DBID]
CCRIS 720 [DBID]
HSDB 4251 [DBID]
NCGC00091724-01 [DBID]
NSC 10309 [DBID]
NSC10309 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but heat and light sensitive.Reacts vigorously with oxidizing agents. Flammable.Incompatible with sodium dimethyl sulfonate, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 13000 mg lg-1, ORL-MUS LD50 11500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36/37/38 Alfa Aesar A15154
      23-26-37 Alfa Aesar A15154
      3 Alfa Aesar A15154
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15154
      Flammable/Irritant SynQuest 1800-7-04, 5836
      GHS02; GHS07 Biosynth W-100075
      H226; H315; H319; H335 Biosynth W-100075
      H226-H315-H319-H335 Alfa Aesar A15154
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15154
      P261; P305+P351+P338 Biosynth W-100075
      Warning Alfa Aesar A15154
      Warning Biosynth W-100075
  • Gas Chromatography
    • Retention Index (Kovats):

      808 (estimated with error: 89) NIST Spectra mainlib_230305, replib_70273, replib_107661, replib_290813
    • Retention Index (Linear):

      836.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 98566; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1178.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 98566; Active phase: Carbowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 75(936), 2003, 47-53.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 138.5±0.0 °C at 760 mmHg
Vapour Pressure: 8.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 47.2±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.38
ACD/KOC (pH 5.5): 1606.55
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.38
ACD/KOC (pH 7.4): 1606.55
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 134.9±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -33 deg C
    BP  (exp database):  138.5 deg C
    VP  (exp database):  7.63E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.06
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.513E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  0.152  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0413
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.1475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2662
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  1.02E+003 Pa (7.63 mm Hg)
  Log Koa (Koawin est  ): 3.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E-009 
       Octanol/air (Koa) model:  6.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-007 
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  5.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2757 E-12 cm3/molecule-sec
      Half-Life =    38.795 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1912
      Log Koc:  3.282 

 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 = 2.072 (BCF = 118.1)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.0347 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.394  hours
    Half-Life from Model Lake :      127.9  hours   (5.328 days)

 Removal In Wastewater Treatment:
    Total removal:              93.53  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     8.88  percent
    Total to Air:               84.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       30.6            1.07e+003    1000       
   Water     32.2            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  3.57            1.3e+004     0          
     Persistence Time: 262 hr




                    

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