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ChemSpider 2D Image | 4′-Fluoro-2′-hydroxyacetophenone | C8H7FO2

4′-Fluoro-2′-hydroxyacetophenone

  • Molecular FormulaC8H7FO2
  • Average mass154.138 Da
  • Monoisotopic mass154.043015 Da
  • ChemSpider ID2018968

More details:






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

1-(4-Fluor-2-hydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Fluoro-2-hydroxyphenyl)ethan-1-one
1-(4-Fluoro-2-hydroxyphenyl)ethanone [ACD/IUPAC Name]
1-(4-Fluoro-2-hydroxyphényl)éthanone [French] [ACD/IUPAC Name]
1481-27-2 [RN]
1-Acetyl-4-fluoro-2-hydroxybenzene
4′-Fluoro-2′-hydroxyacetophenone
4'-Fluoro-2'-hydroxyacetophenone
Ethanone, 1-(4-fluoro-2-hydroxyphenyl)- [ACD/Index Name]
QR CF FV1 [WLN]
More...

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

MFCD00143203 [DBID]
466964_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02512486 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      28-31 °C SynQuest
      29-34 °C Alfa Aesar
      27-30 °C Manchester Organics C10145
      32 °C Jean-Claude Bradley Open Melting Point Dataset 5096
      27-30 °C Matrix Scientific
      29-34 °C Alfa Aesar A16030
      27-30 °C Matrix Scientific 001408
      28-31 °C SynQuest 16892,
      24-26 °C Oakwood [003064]
      24-26 °C LabNetwork LN00116985
      28-31 °C SynQuest 16892, 2620-3-01
    • Experimental Boiling Point:

      65 deg C / 2 mmHg (253.3091 °C / 760 mmHg) Manchester Organics C10145
      65 ° / 2 mm (253.3091 °C / 760 mmHg) Matrix Scientific
      65 °C / 2 mm (253.3091 °C / 760 mmHg) Alfa Aesar A16030
      65 °C / 2 mm (253.3091 °C / 760 mmHg) Matrix Scientific 001408
      65 °C / 2 mmHg (253.3091 °C / 760 mmHg) SynQuest 16892,
      65 °C / 2 mm (253.3091 °C / 760 mmHg) Oakwood [003064]
      65 °C / 2 mm (253.3091 °C / 760 mmHg) LabNetwork LN00116985
      65 °C / 2 mmHg (253.3091 °C / 760 mmHg) SynQuest 16892, 2620-3-01
    • Experimental Flash Point:

      27 °C TCI F0723
      98 °C Alfa Aesar
      98 °F (36.6667 °C) Alfa Aesar A16030
      98 °C SynQuest 16892,
      98 °C Oakwood [003064]
      98 °C LabNetwork LN00116985
      98 °C SynQuest 16892, 2620-3-01
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-09181]
    • Safety:

      20/21/22 Novochemy [NC-09181]
      20/21/36/37/39 Novochemy [NC-09181]
      26-37 Alfa Aesar A16030
      36/37/38 Alfa Aesar A16030
      GHS07; GHS09 Novochemy [NC-09181]
      H315-H319-H335 Alfa Aesar A16030
      H332; H403 Novochemy [NC-09181]
      IRRITANT Matrix Scientific 001408
      Irritant SynQuest 16892, 2620-3-01
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A16030
      P332+P313; P305+P351+P338 Novochemy [NC-09181]
      R22 Novochemy [NC-09181]
      Warning Alfa Aesar A16030
      Warning Novochemy [NC-09181]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16030
      Xi Abblis Chemicals AB1007387

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 237.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 97.4±21.8 °C
Index of Refraction: 1.530
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.14
ACD/KOC (pH 5.5): 462.67
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.52
ACD/KOC (pH 7.4): 454.97
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 123.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00883  (Modified Grain method)
    Subcooled liquid VP: 0.0166 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):  3872
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9474e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-006  atm-m3/mole
   Group Method:   3.79E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -4.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0132
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4855  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4780
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1591
 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):  2.21 Pa (0.0166 mm Hg)
  Log Koa (Koawin est  ): 6.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  5.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  4.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2977 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 0.132 (BCF = 1.354)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      485.9  hours   (20.24 days)
    Half-Life from Model Lake :       5404  hours   (225.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.363           6.7          1000       
   Water     27.9            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 846 hr




                    

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