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ChemSpider 2D Image | 2-Fluoro-6-(trifluoromethyl)benzoyl chloride | C8H3ClF4O

2-Fluoro-6-(trifluoromethyl)benzoyl chloride

  • Molecular FormulaC8H3ClF4O
  • Average mass226.555 Da
  • Monoisotopic mass225.980850 Da
  • ChemSpider ID128309

More details:

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

109227-12-5 [RN]
2-Fluor-6-(trifluormethyl)benzoylchlorid [German] [ACD/IUPAC Name]
2-Fluoro-6-(trifluoromethyl)benzoyl chloride [ACD/IUPAC Name]
9622332 [Beilstein]
Benzoyl chloride, 2-fluoro-6-(trifluoromethyl)- [ACD/Index Name]
Chlorure de 2-fluoro-6-(trifluorométhyl)benzoyle [French] [ACD/IUPAC Name]
GVR BF FXFFF [WLN]
α,α,α,6-Tetrafluoro-o-toluoyl chloride
2-Fluoranyl-6-(trifluoromethyl)benzoyl chloride [Beilstein]
2-Fluoro-6-(Trifluoromethyl)Benzoyl Chloride (en)
More...

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

MFCD00061160 [DBID] [MDL number]
455369_ALDRICH [DBID]
ZINC02600080 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 204.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 77.4±27.3 °C
Index of Refraction: 1.453
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.56
ACD/KOC (pH 5.5): 747.27
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.56
ACD/KOC (pH 7.4): 747.27
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 153.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.341  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  191.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.93 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 :   1.34E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -1.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6907
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7786  (months      )
   Biowin4 (Primary Survey Model) :   3.2599  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1323
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  41.6 Pa (0.312 mm Hg)
  Log Koa (Koawin est  ): 3.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E-008 
       Octanol/air (Koa) model:  1.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-006 
       Mackay model           :  5.77E-006 
       Octanol/air (Koa) model:  1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3369 E-12 cm3/molecule-sec
      Half-Life =    31.745 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.19E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  621
      Log Koc:  2.793 

 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 = 1.302 (BCF = 20.04)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00134 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.194  hours
    Half-Life from Model Lake :      150.1  hours   (6.256 days)

 Removal In Wastewater Treatment:
    Total removal:              37.38  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.55  percent
    Total to Air:               34.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.3            762          1000       
   Water     25.6            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  0.267           1.3e+004     0          
     Persistence Time: 381 hr

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