ChemSpider 2D Image | 2-Chloro-6-fluoro-3-methoxybenzoyl chloride | C8H5Cl2FO2

2-Chloro-6-fluoro-3-methoxybenzoyl chloride

  • Molecular FormulaC8H5Cl2FO2
  • Average mass223.029 Da
  • Monoisotopic mass221.965057 Da
  • ChemSpider ID2928468

More details:

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

22472449 [Beilstein]
2-Chlor-6-fluor-3-methoxybenzoylchlorid [German] [ACD/IUPAC Name]
2-Chloro-6-fluoro-3-methoxybenzoyl chloride [ACD/IUPAC Name]
2-Chloro-6-fluoro-m-anisoyl chloride
886499-44-1 [RN]
Benzoyl chloride, 2-chloro-6-fluoro-3-methoxy- [ACD/Index Name]
Chlorure de 2-chloro-6-fluoro-3-méthoxybenzoyle [French] [ACD/IUPAC Name]
MFCD04115943 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 276.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 119.6±15.1 °C
Index of Refraction: 1.528
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.22
ACD/KOC (pH 5.5): 309.92
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.22
ACD/KOC (pH 7.4): 309.92
Polar Surface Area: 26 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 156.0±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0064  (Modified Grain method)
    Subcooled liquid VP: 0.0138 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):  318.6
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1025.6 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 :   6.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.895E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -3.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2191
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0346  (months      )
   Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2842
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3414
 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):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 5.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1844 E-12 cm3/molecule-sec
      Half-Life =     4.896 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102.4
      Log Koc:  2.010 

 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 = 1.119 (BCF = 13.15)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.4  hours   (5.477 days)
    Half-Life from Model Lake :       1559  hours   (64.97 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.83            118          1000       
   Water     22.8            1.44e+003    1000       
   Soil      75.2            2.88e+003    1000       
   Sediment  0.152           1.3e+004     0          
     Persistence Time: 1.23e+003 hr


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