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ChemSpider 2D Image | 2-Fluoro-4-methylbenzoic acid | C8H7FO2

2-Fluoro-4-methylbenzoic acid

  • Molecular FormulaC8H7FO2
  • Average mass154.138 Da
  • Monoisotopic mass154.043015 Da
  • ChemSpider ID2017822

More details:






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

2-Fluor-4-methylbenzoesäure [German] [ACD/IUPAC Name]
2-Fluoro-4-methylbenzoic acid [ACD/IUPAC Name]
2-Fluoro-p-toluic acid
7697-23-6 [RN]
Acide 2-fluoro-4-méthylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-fluoro-4-methyl- [ACD/Index Name]
QVR BF D1 [WLN]
[7697-23-6]
2-​fluoro-​4-​methylbenzoic acid
More...

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

MFCD03092906 [DBID] [MDL number]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-00876]
    • Safety:

      20/21/36/37/39 Novochemy [NC-00876]
      26-37 Alfa Aesar H26688
      36/37/38 Alfa Aesar H26688
      36/37/38 Novochemy [NC-00876]
      GHS07; GHS09 Novochemy [NC-00876]
      H315-H319-H335 Alfa Aesar H26688
      H332; H403 Novochemy [NC-00876]
      Harmful/Irritant SynQuest 2721-3-06
      IRRITANT Alfa Aesar H26688
      IRRITANT Matrix Scientific 009509
      Irritant JRD Fluorochemicals [JRD-1369]
      Irritant SynQuest 23296, 2721-3-06
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26688
      P332+P313; P305+P351+P338 Novochemy [NC-00876]
      R36/37/38 SynQuest 23296, 2721-3-06
      R52/53 Novochemy [NC-00876]
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 23296, 2721-3-06
      Warning Alfa Aesar H26688
      Warning Novochemy [NC-00876]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H26688
      Xi Abblis Chemicals AB1005917

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

Density: 1.3±0.1 g/cm3
Boiling Point: 271.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 118.1±21.8 °C
Index of Refraction: 1.533
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.56
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 122.4±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00566  (Modified Grain method)
    Subcooled liquid VP: 0.0138 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):  822.2
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2209.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-007  atm-m3/mole
   Group Method:   1.38E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0957
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4646  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7140
   Biowin6 (MITI Non-Linear Model):   0.0573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4436
 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):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 7.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  8.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  0.000653 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0169 E-12 cm3/molecule-sec
      Half-Life =     3.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.81
      Log Koc:  1.589 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5269  hours   (219.5 days)
    Half-Life from Model Lake : 5.758E+004  hours   (2399 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.761           85.1         1000       
   Water     21.4            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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