ChemSpider 2D Image | Methyl 4-fluorobenzoate | C8H7FO2

Methyl 4-fluorobenzoate

  • Molecular FormulaC8H7FO2
  • Average mass154.138 Da
  • Monoisotopic mass154.043015 Da
  • ChemSpider ID61195

More details:

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

206-956-7 [EINECS]
403-33-8 [RN]
4-Fluorobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-fluoro-, methyl ester [ACD/Index Name]
Benzoic acid, p-fluoro-, methyl ester
Methyl 4-fluorobenzoate [ACD/IUPAC Name]
Methyl 4-Fluorobenzoic Acid
Methyl p-fluorobenzoate
Methyl-4-fluorbenzoat [German] [ACD/IUPAC Name]

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

MFCD00017959 [DBID]
NSC102770 [DBID]
ZINC00388132 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-29853]
    • Safety:

      20/21/22 Novochemy [NC-29853]
      20/21/36/37/39 Novochemy [NC-29853]
      26-37 Alfa Aesar B21504
      36/37/38 Alfa Aesar B21504
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21504
      Danger Biosynth W-106363
      flammable/Irritant SynQuest 2623-3-64
      GHS05; GHS07 Biosynth W-106363
      GHS07; GHS09 Novochemy [NC-29853]
      H302; H315; H318; H335 Biosynth W-106363
      H315-H319-H335 Alfa Aesar B21504
      H332; H403 Novochemy [NC-29853]
      Harmful/Irritant SynQuest 20904
      IRRITANT Matrix Scientific 003680
      Irritant SynQuest 2623-3-64
      P261; P280; P305+P351+P338 Biosynth W-106363
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21504
      P332+P313; P305+P351+P338 Novochemy [NC-29853]
      R36/37/38 SynQuest 2623-3-64
      S13,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2623-3-64
      Warning Alfa Aesar B21504
      Warning Novochemy [NC-29853]
      Xn Novochemy [NC-29853]
  • Gas Chromatography
    • Retention Index (Kovats):

      1035 (estimated with error: 89) NIST Spectra mainlib_279067, replib_288250
      1074 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 403338; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Vernon, F.; Edwards, G.T., Gas-liquid chromatography on fluorinated stationary phases. II. Fluorinated compounds containing a functional group, J. Chromatogr., 114, 1975, 87-93.) NIST Spectra nist ri
    • Retention Index (Linear):

      1062 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 403338; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) 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: 190.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 67.4±14.7 °C
Index of Refraction: 1.490
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.98
ACD/KOC (pH 5.5): 307.46
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.98
ACD/KOC (pH 7.4): 307.46
Polar Surface Area: 26 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 131.5±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) =  2.03
    Log Kow (Exper. database match) =  2.28
       Exper. Ref:  Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.556  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  821.6
       log Kow used: 2.28 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3435.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-005  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (exp database)
  Log Kaw used:  -2.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0384
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6480
   Biowin6 (MITI Non-Linear Model):   0.0490
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 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):  67.6 Pa (0.507 mm Hg)
  Log Koa (Koawin est  ): 5.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-008 
       Octanol/air (Koa) model:  2.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-006 
       Mackay model           :  3.55E-006 
       Octanol/air (Koa) model:  2.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0023 E-12 cm3/molecule-sec
      Half-Life =    10.672 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.58E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.343E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.135  days   
  Kb Half-Life at pH 7:       4.110  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.056 (BCF = 11.37)
       log Kow used: 2.28 (expkow database)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.49  hours
    Half-Life from Model Lake :      273.1  hours   (11.38 days)

 Removal In Wastewater Treatment:
    Total removal:               5.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  percent
    Total to Air:                2.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.73            256          1000       
   Water     24.3            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 767 hr


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