2′-Fluoroacetophenone

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Experimental Physico-chemical Properties

Experimental Flash Point:

Experimental Refraction Index:

1.5075 Alfa Aesar A15128

1.507 Sigma-Aldrich ALDRICH-183717
Experimental Density:

1.137 g/mL Alfa Aesar A15128

1.121 g/mL Oakwood 001616

Miscellaneous

Retention Index (Kovats):

1004 (estimated with error: 89) NIST Spectra mainlib_343180, replib_117706, replib_239458

1005 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 445272; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

1006.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 445272; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

1019.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 445272; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

1026.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 445272; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

1065.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 445272; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

1068.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 445272; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

1071.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 445272; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri

1073.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 445272; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

Retention Index (Normal Alkane):

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

Density:	1.1±0.1 g/cm³
Boiling Point:	180.8±0.0 °C at 760 mmHg
Vapour Pressure:	0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization:	41.7±3.0 kJ/mol
Flash Point:	61.7±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:	1.29
ACD/LogD (pH 5.5):	1.55
ACD/BCF (pH 5.5):	8.95
ACD/KOC (pH 5.5):	167.14
ACD/LogD (pH 7.4):	1.55
ACD/BCF (pH 7.4):	8.95
ACD/KOC (pH 7.4):	167.14
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

 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)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2139
       log Kow used: 1.87 (estimated)
       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]:  6.399E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -3.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.202
      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  ): 5.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-008 
       Octanol/air (Koa) model:  3.91E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-006 
       Mackay model           :  2.63E-006 
       Octanol/air (Koa) model:  3.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3285 E-12 cm3/molecule-sec
      Half-Life =     4.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    55.122 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    :  76.38
      Log Koc:  1.883 

 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 = -0.097 (BCF = 0.7998)
       log Kow used: 1.87 (estimated)

 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:               3.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.14            110          1000       
   Water     32.7            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 668 hr

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More details:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Experimental Density:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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