ChemSpider 2D Image | 4-Fluorobenzaldehyde | C7H5FO

4-Fluorobenzaldehyde

  • Molecular FormulaC7H5FO
  • Average mass124.112 Da
  • Monoisotopic mass124.032440 Da
  • ChemSpider ID13854995

More details:






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

207-293-6 [EINECS]
459-57-4 [RN]
4-Fluorbenzaldehyd [German] [ACD/IUPAC Name]
4-Fluorbenzolcarbaldehyd
4-Fluorobenzaldehyde [ACD/IUPAC Name]
4-Fluorobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 4-fluoro- [ACD/Index Name]
p-Fluorobenzaldehyde
4-fluoro benzaldehyde
4-Fluoro-benzaldehyde
More...

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

MFCD00003378 [DBID]
N8681893GA [DBID]
128376_ALDRICH [DBID]
46570_FLUKA [DBID]
CCRIS 4693 [DBID]
UNII:N8681893GA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Slight-Yellow Liquid Novochemy [NC-13003]
      sligh-yellow liquid Novochemy [NC-13003]
    • Safety:

      20/21/36/37/39 Novochemy [NC-13003]
      23-26-37 Alfa Aesar A15383
      23-26-37-60 Alfa Aesar A15383
      3 Alfa Aesar A15383
      36/37/38 Alfa Aesar A15383
      36/37/38 Novochemy [NC-13003]
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15383
      FLAMMABLE Matrix Scientific 003257
      Flammable/Air Sensitive/Store under Argon SynQuest 16144, 2615-3-04
      GHS02; GHS07 Biosynth W-106106
      GHS02; GHS07; GHS09 Novochemy [NC-13003]
      H226; H315; H319; H335 Biosynth W-106106
      H226-H315-H319-H335 Alfa Aesar A15383
      H332; H403 Novochemy [NC-13003]
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15383
      P261; P305+P351+P338 Biosynth W-106106
      P332+P313; P305+P351+P338 Novochemy [NC-13003]
      R52/53 Novochemy [NC-13003]
      Warning Alfa Aesar A15383
      Warning Biosynth W-106106
      Warning Novochemy [NC-13003]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15383
  • Gas Chromatography
    • Retention Index (Kovats):

      957 (estimated with error: 89) NIST Spectra mainlib_231384, replib_72997
      942.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 459574; 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
      948.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 459574; 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
    • Retention Index (Normal Alkane):

      936 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 459574; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 182.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 56.7±0.0 °C
Index of Refraction: 1.539
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.56
ACD/KOC (pH 5.5): 175.23
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.56
ACD/KOC (pH 7.4): 175.23
Polar Surface Area: 17 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 105.3±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) =  1.91
    Log Kow (Exper. database match) =  1.54
       Exper. Ref:  Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.898  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -10 deg C
    BP  (exp database):  181.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4689
       log Kow used: 1.54 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5209.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-005  atm-m3/mole
   Group Method:   7.92E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.128E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (exp database)
  Log Kaw used:  -3.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1631
   Biowin2 (Non-Linear Model)     :   0.1086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8045
   Biowin6 (MITI Non-Linear Model):   0.1393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  109 Pa (0.816 mm Hg)
  Log Koa (Koawin est  ): 4.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-008 
       Octanol/air (Koa) model:  1.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-007 
       Mackay model           :  2.21E-006 
       Octanol/air (Koa) model:  1.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6823 E-12 cm3/molecule-sec
      Half-Life =     0.605 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.91
      Log Koc:  1.724 

 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 = 0.486 (BCF = 3.061)
       log Kow used: 1.54 (expkow database)

 Volatilization from Water:
    Henry LC:  7.92E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.373  hours
    Half-Life from Model Lake :      195.7  hours   (8.153 days)

 Removal In Wastewater Treatment:
    Total removal:               5.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                3.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             14.5         1000       
   Water     41.4            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 439 hr




                    

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