ChemSpider 2D Image | 1-(4-Chlorophenyl)-2-fluoroethanone | C8H6ClFO

1-(4-Chlorophenyl)-2-fluoroethanone

  • Molecular FormulaC8H6ClFO
  • Average mass172.584 Da
  • Monoisotopic mass172.009125 Da
  • ChemSpider ID283190

More details:

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

1-(4-Chlorophenyl)-2-fluoroethanone [ACD/IUPAC Name]
1-(4-Chlorophényl)-2-fluoroéthanone [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-2-fluorethanon [German] [ACD/IUPAC Name]
329-78-2 [RN]
Ethanone, 1-(4-chlorophenyl)-2-fluoro- [ACD/Index Name]
[329-78-2] [RN]
1-(4-CHLOROPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID [ACD/IUPAC Name]
1-(4-Chlorophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
1-(4-chlorophenyl)-2-fluoroethan-1-one
2-FLUORO-4'-CHLOROACETOPHE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC265872 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 260.3±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.8±3.0 kJ/mol
    Flash Point: 111.2±20.4 °C
    Index of Refraction: 1.509
    Molar Refractivity: 41.3±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 23.10
    ACD/KOC (pH 5.5): 329.39
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 23.10
    ACD/KOC (pH 7.4): 329.39
    Polar Surface Area: 17 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 138.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  704
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.581E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -3.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4898
   Biowin2 (Non-Linear Model)     :   0.1289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4223
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3138
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  7.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  6.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3162 E-12 cm3/molecule-sec
      Half-Life =     8.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  144.6
      Log Koc:  2.160 

 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 = 0.199 (BCF = 1.582)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.39  hours   (2.266 days)
    Half-Life from Model Lake :      703.5  hours   (29.31 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                0.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.25            195          1000       
   Water     25.6            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 857 hr

    Click to predict properties on the Chemicalize site


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