ChemSpider 2D Image | 2-Chloro-2',4'-difluoroacetophenone | C8H5ClF2O

2-Chloro-2',4'-difluoroacetophenone

  • Molecular FormulaC8H5ClF2O
  • Average mass190.574 Da
  • Monoisotopic mass189.999695 Da
  • ChemSpider ID511201

More details:

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

1943217 [Beilstein]
2-Chlor-1-(2,4-difluorphenyl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(2,4-difluorophenyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(2,4-difluorophényl)éthanone [French] [ACD/IUPAC Name]
2-Chloro-2',4'-difluoroacetophenone [ACD/IUPAC Name]
51336-94-8 [RN]
Ethanone, 2-chloro-1-(2,4-difluorophenyl)- [ACD/Index Name]
G1VR BF DF [WLN]
[51336-94-8] [RN]
2,4-Difluorophenacyl chloride
More...

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

MFCD00013252 [DBID]
272507_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02170283 [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: 240.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 99.5±23.2 °C
Index of Refraction: 1.496
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.06
ACD/KOC (pH 5.5): 329.00
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.06
ACD/KOC (pH 7.4): 329.00
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 140.8±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.057  (Modified Grain method)
    Subcooled liquid VP: 0.0641 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):  501.4
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2310.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-006  atm-m3/mole
   Group Method:   2.62E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -3.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0677
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7685  (months      )
   Biowin4 (Primary Survey Model) :   3.4769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3728
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1692
 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):  8.55 Pa (0.0641 mm Hg)
  Log Koa (Koawin est  ): 6.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E-007 
       Octanol/air (Koa) model:  2.72E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.27E-005 
       Mackay model           :  2.81E-005 
       Octanol/air (Koa) model:  2.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0551 E-12 cm3/molecule-sec
      Half-Life =     3.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239
      Log Koc:  2.378 

 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 = 0.253 (BCF = 1.79)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.26  hours   (1.344 days)
    Half-Life from Model Lake :      467.7  hours   (19.49 days)

 Removal In Wastewater Treatment:
    Total removal:               4.08  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                1.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.17            84           1000       
   Water     22.8            1.44e+003    1000       
   Soil      74.9            2.88e+003    1000       
   Sediment  0.144           1.3e+004     0          
     Persistence Time: 1.09e+003 hr

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