ChemSpider 2D Image | 1-(3-Fluorophenyl)ethanone | C8H7FO

1-(3-Fluorophenyl)ethanone

  • Molecular FormulaC8H7FO
  • Average mass138.139 Da
  • Monoisotopic mass138.048096 Da
  • ChemSpider ID9573

More details:

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

1-(3-fluorophenyl)ethan-1-one
1-(3-Fluorophenyl)ethanone [ACD/IUPAC Name]
1-(3-Fluorophényl)éthanone [French] [ACD/IUPAC Name]
1-(3-Fluorphenyl)ethanon [German] [ACD/IUPAC Name]
1-Acetyl-3-fluorobenzene
207-245-4 [EINECS]
455-36-7 [RN]
Ethanone, 1-(3-fluorophenyl)- [ACD/Index Name]
FR CV1 [WLN]
m-Fluoroacetophenone
More...

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

MFCD00000338 [DBID]
219347_ALDRICH [DBID]
CCRIS 4693 [DBID]
NCIOpen2_001445 [DBID]
NSC88301 [DBID]
ZINC00164731 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 204.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 80.6±0.0 °C
Index of Refraction: 1.491
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.44
ACD/KOC (pH 5.5): 186.59
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.44
ACD/KOC (pH 7.4): 186.59
Polar Surface Area: 17 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 125.2±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) =  1.87
    Log Kow (Exper. database match) =  1.77
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.753  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  81 @ 9 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2625
       log Kow used: 1.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6139.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-005  atm-m3/mole
   Group Method:   3.08E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.214E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (exp database)
  Log Kaw used:  -3.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1214
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4696
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  91.3 Pa (0.685 mm Hg)
  Log Koa (Koawin est  ): 5.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  3.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-006 
       Mackay model           :  2.63E-006 
       Octanol/air (Koa) model:  2.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1315 E-12 cm3/molecule-sec
      Half-Life =     9.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   113.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.82
      Log Koc:  1.874 

 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 = -0.177 (BCF = 0.6651)
       log Kow used: 1.77 (expkow database)

 Volatilization from Water:
    Henry LC:  3.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      23.54  hours
    Half-Life from Model Lake :      355.4  hours   (14.81 days)

 Removal In Wastewater Treatment:
    Total removal:               3.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                1.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.37            227          1000       
   Water     34.6            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 647 hr

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