ChemSpider 2D Image | (2,6-Difluorophenyl)acetyl chloride | C8H5ClF2O

(2,6-Difluorophenyl)acetyl chloride

  • Molecular FormulaC8H5ClF2O
  • Average mass190.574 Da
  • Monoisotopic mass189.999695 Da
  • ChemSpider ID2039080

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

(2,6-Difluorophenyl)acetyl chloride [ACD/IUPAC Name]
(2,6-Difluoro-phenyl)-acetyl chloride
(2,6-Difluorphenyl)acetylchlorid [German] [ACD/IUPAC Name]
116622-90-3 [RN]
2-(2,6-difluorophenyl)acetyl chloride
Benzeneacetyl chloride, 2,6-difluoro- [ACD/Index Name]
Chlorure de (2,6-difluorophényl)acétyle [French] [ACD/IUPAC Name]
MFCD03424718 [MDL number]
(2,6-Difluoro-phenyl)-acetylchloride
2,6-Difluorophenylacetyl chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02574153 [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: 214.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 83.3±24.6 °C
    Index of Refraction: 1.496
    Molar Refractivity: 40.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.51
    ACD/KOC (pH 5.5): 518.21
    ACD/LogD (pH 7.4): 2.46
    ACD/BCF (pH 7.4): 43.51
    ACD/KOC (pH 7.4): 518.21
    Polar Surface Area: 17 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 139.2±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.213  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1955
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2630.3 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 :   7.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -2.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9085
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8893  (months      )
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1489
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4280
 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):  26.1 Pa (0.196 mm Hg)
  Log Koa (Koawin est  ): 4.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-006 
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  2.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7899 E-12 cm3/molecule-sec
      Half-Life =     2.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.867 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.6
      Log Koc:  2.406 

 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 = 0.560 (BCF = 3.632)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.47  hours
    Half-Life from Model Lake :      251.7  hours   (10.49 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                3.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.21            67.7         1000       
   Water     38.9            1.44e+003    1000       
   Soil      55.8            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 567 hr

    Click to predict properties on the Chemicalize site


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