ChemSpider 2D Image | 2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid | C7H2F4O3

2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid

  • Molecular FormulaC7H2F4O3
  • Average mass210.083 Da
  • Monoisotopic mass209.994003 Da
  • ChemSpider ID89267

More details:

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

2,3,5,6-Tetrafluor-4-hydroxybenzoesäure [German] [ACD/IUPAC Name]
2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 2,3,5,6-tétrafluoro-4-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,3,5,6-tetrafluoro-4-hydroxy- [ACD/Index Name]
[652-34-6] [RN]
14080-59-2 [RN]
2,3,5,6-Tetrafluoro-4-hydroxybenzoate [ACD/IUPAC Name]
2,3,5,6-Tetrafluoro-4-hydroxy-benzoic acid
2,3,5,6-tetrafluoro-4-hydroxy-benzoicacid
2,3,5,6-Tetrafluoro-4-hydroxybenzoicacid
More...

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

MFCD00129952 [DBID]
CCRIS 4693 [DBID]
NSC170066 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      148-150 °C Manchester Organics B20320
      149 °C Jean-Claude Bradley Open Melting Point Dataset 5194
      148-150 °C (Decomposes) Matrix Scientific
      148-150 °C (Decomposes) Alfa Aesar L20209
      148-150 °C (Decomposes) Matrix Scientific 062509
      148-150 °C SynQuest 496,
      152-154 °C Oakwood
      148-150 °C SynQuest 496, 2629-3-36
      152-154 °C Oakwood 008803
  • Miscellaneous

    • Appearance:

      Not Available Novochemy [NC-31080]

    • Safety:

      20/21/22 Novochemy [NC-31080]
      20/21/36/37/39 Novochemy [NC-31080]
      26-37-60 Alfa Aesar L20209
      36/37/38 Alfa Aesar L20209
      GHS07; GHS09 Novochemy [NC-31080]
      H304; H403 Novochemy [NC-31080]
      H315-H319-H335 Alfa Aesar L20209
      IRRITANT Alfa Aesar L20209
      IRRITANT Matrix Scientific 062509
      Irritant SynQuest 2629-3-36, 496
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L20209
      P301+P310; P337+P313 Novochemy [NC-31080]
      R22 Novochemy [NC-31080]
      R34 SynQuest 2629-3-36, 496
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2629-3-36, 496
      Warning Alfa Aesar L20209
      Warning Novochemy [NC-31080]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 274.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 119.7±27.3 °C
Index of Refraction: 1.510
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 117.2±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000299  (Modified Grain method)
    Subcooled liquid VP: 0.00164 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):  1.711e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   3.54E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.831E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2514  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5978
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1824
 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):  0.219 Pa (0.00164 mm Hg)
  Log Koa (Koawin est  ): 10.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  0.00361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000495 
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.224 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8660 E-12 cm3/molecule-sec
      Half-Life =     3.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.8
      Log Koc:  2.262 

 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: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.397E+006  hours   (9.989E+004 days)
    Half-Life from Model Lake : 2.615E+007  hours   (1.09E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00277         89.6         1000       
   Water     45.7            4.32e+003    1000       
   Soil      54.2            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


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