ChemSpider 2D Image | 2,4-Dichloro-5-fluorobenzoyl chloride | C7H2Cl3FO

2,4-Dichloro-5-fluorobenzoyl chloride

  • Molecular FormulaC7H2Cl3FO
  • Average mass227.448 Da
  • Monoisotopic mass225.915527 Da
  • ChemSpider ID2018475

More details:

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

2,4-Dichlor-5-fluorbenzoylchlorid [German] [ACD/IUPAC Name]
2,4-Dichloro-5-fluorobenzoyl chloride [ACD/IUPAC Name]
428-390-1 [EINECS]
4989077 [Beilstein]
86393-34-2 [RN]
Benzoyl chloride, 2,4-dichloro-5-fluoro- [ACD/Index Name]
Chlorure de 2,4-dichloro-5-fluorobenzoyle [French] [ACD/IUPAC Name]
GVR BG DG EF [WLN]
2 4-dichloro-5-fluorobenzoyl chloride
2,4-Dichloro-5-Fluorobenzoyl Chloride (en)
More...

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

346101_ALDRICH [DBID]
MFCD00075341 [DBID]
ZINC02545359 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      24-26-37/39-61 Alfa Aesar B23514
      37/38-41-43-52/53 Alfa Aesar B23514
      8 Alfa Aesar B23514
      Danger Alfa Aesar B23514
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23514
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar B23514
      H318-H317-H335-H315-H412 Alfa Aesar B23514
      P280b-P262-P273-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar B23514

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

Density: 1.6±0.1 g/cm3
Boiling Point: 244.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 108.7±25.9 °C
Index of Refraction: 1.556
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 249.20
ACD/KOC (pH 5.5): 1807.41
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.20
ACD/KOC (pH 7.4): 1807.41
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 144.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  255.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0102  (Modified Grain method)
    Subcooled liquid VP: 0.0201 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):  99.62
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  451.84 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 :   8.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.064E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -2.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5356
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8764  (months      )
   Biowin4 (Primary Survey Model) :   3.2024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0816
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  2.68 Pa (0.0201 mm Hg)
  Log Koa (Koawin est  ): 5.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  6.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.04E-005 
       Mackay model           :  8.95E-005 
       Octanol/air (Koa) model:  4.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2969 E-12 cm3/molecule-sec
      Half-Life =    36.026 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.3
      Log Koc:  2.358 

 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 = 1.553 (BCF = 35.72)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.01  hours
    Half-Life from Model Lake :      257.5  hours   (10.73 days)

 Removal In Wastewater Treatment:
    Total removal:               9.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.89  percent
    Total to Air:                4.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42            865          1000       
   Water     13.9            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.295           1.3e+004     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


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