ChemSpider 2D Image | 1-(4,5-Difluoro-2-methylphenyl)ethanone | C9H8F2O

1-(4,5-Difluoro-2-methylphenyl)ethanone

  • Molecular FormulaC9H8F2O
  • Average mass170.156 Da
  • Monoisotopic mass170.054321 Da
  • ChemSpider ID3870596

More details:

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

1-(4,5-Difluor-2-methylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4,5-Difluoro-2-methylphenyl)ethanone [ACD/IUPAC Name]
1-(4,5-Difluoro-2-méthylphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4,5-difluoro-2-methylphenyl)- [ACD/Index Name]
1-(4,5-difluoro-2-methylphenyl)ethan-1-one
101712-20-3 [RN]
183237-85-6 [RN]
4',5'-Difluoro-2'-methylacetophenone
Ethanone, 1-(4,5-difluoro-2-methylphenyl)- (9CI)
MFCD02871632

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

Density: 1.2±0.1 g/cm3
Boiling Point: 227.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 86.0±20.1 °C
Index of Refraction: 1.476
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.32
ACD/KOC (pH 5.5): 371.43
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.32
ACD/KOC (pH 7.4): 371.43
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 145.7±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.349  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  354.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1959.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-005  atm-m3/mole
   Group Method:   9.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -3.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8919
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9119  (months      )
   Biowin4 (Primary Survey Model) :   3.5384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4167
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1980
 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):  42.7 Pa (0.32 mm Hg)
  Log Koa (Koawin est  ): 5.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  1.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-006 
       Mackay model           :  5.62E-006 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1999 E-12 cm3/molecule-sec
      Half-Life =     4.862 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.5
      Log Koc:  2.311 

 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 = 0.479 (BCF = 3.011)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.543  hours
    Half-Life from Model Lake :      213.5  hours   (8.895 days)

 Removal In Wastewater Treatment:
    Total removal:               7.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.28  percent
    Total to Air:                4.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.11            117          1000       
   Water     17              1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  0.185           1.3e+004     0          
     Persistence Time: 1.06e+003 hr

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