ChemSpider 2D Image | 2,6-Difluorophenol | C6H4F2O

2,6-Difluorophenol

  • Molecular FormulaC6H4F2O
  • Average mass130.092 Da
  • Monoisotopic mass130.023026 Da
  • ChemSpider ID85185

More details:






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

2,6-Difluorophenol [ACD/IUPAC Name]
2,6-Difluorophénol [French] [ACD/IUPAC Name]
2,6-Difluorphenol [German] [ACD/IUPAC Name]
248-884-9 [EINECS]
28177-48-2 [RN]
Phenol, 2,6-difluoro- [ACD/Index Name]
QR BF FF [WLN]
"PHENOL, 2,6-DIFLUORO-"
"PHENOL, 2,6-DIFLUORO-"|"2,6-DIFLUOROPHENOL"
More...

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

MFCD00002158 [DBID]
264466_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00388530 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      38-41 °C SynQuest
      45 °C TCI D2015
      36-40 °C Alfa Aesar
      36-40 °C Manchester Organics G17036
      38 °C Jean-Claude Bradley Open Melting Point Dataset 1786
      39.5 °C Jean-Claude Bradley Open Melting Point Dataset 24488
      38-41 °C Matrix Scientific
      36-40 °C Alfa Aesar A16034
      38-41 °C Matrix Scientific 005564
      38-41 °C SynQuest 8810,
      38-41 °C Oakwood [001418]
      38-41 °C LabNetwork LN00116455
      38-41 °C SynQuest 8810, 2601-3-09
      38-41 °C Parchem – fine & specialty chemicals 31247
      38-41 °C Sigma-Aldrich ALDRICH-264466
    • Experimental Boiling Point:

      59-61 deg C / 17 mm (179.039-181.6946 °C / 760 mmHg) Alfa Aesar
      59-61 deg C / 17 mmHg (179.039-181.6946 °C / 760 mmHg) Manchester Organics G17036
      59-61 ° / 17 mm (179.039-181.6946 °C / 760 mmHg) Matrix Scientific
      59-61 °C / 17 mm (179.039-181.6946 °C / 760 mmHg) Alfa Aesar A16034
      59-61 °C / 17 mm (179.039-181.6946 °C / 760 mmHg) Matrix Scientific 005564
      59-61 °C / 17 mmHg (179.039-181.6946 °C / 760 mmHg) SynQuest 8810,
      59-61 °C Oakwood [001418]
      59-61 °C LabNetwork LN00116455
      59-61 °C / 17 mmHg (179.039-181.6946 °C / 760 mmHg) SynQuest 8810, 2601-3-09
      59-61 °C Parchem – fine & specialty chemicals 31247
      157.7 °C Cayman Chemical CM116888
      157.7 °C Chemenu CM116888
      59-61 °C / 17 mmHg (179.039-181.6946 °C / 760 mmHg) Sigma-Aldrich ALDRICH-264466
    • Experimental Flash Point:

      58 °C Alfa Aesar
      58 °C Alfa Aesar
      58 °F (14.4444 °C) Alfa Aesar A16034
      58 °C SynQuest 8810,
      59 °C Oakwood [001418]
      59 °C LabNetwork LN00116455
      58 °C SynQuest 8810, 2601-3-09
      58 °C Sigma-Aldrich ALDRICH-264466
    • Experimental Density:

      1.27 g/mL Alfa Aesar A16034
      1.27 g/mL SynQuest
      1.27 g/l SynQuest 8810, 2601-3-09
      1 g/l Parchem – fine & specialty chemicals 31247
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-02536]
    • Safety:

      11-21/22-34 Alfa Aesar A16034
      20/21/36/37/39 Novochemy [NC-02536]
      26-36/37/39-45 Alfa Aesar A16034
      36/37/38 Novochemy [NC-02536]
      8 Alfa Aesar A16034
      Danger Alfa Aesar A16034
      Danger Biosynth W-107066
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar A16034
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A16034
      F,Xi,C Abblis Chemicals AB1004441
      FLAMMABLE, CORROSIVE Matrix Scientific 005564
      GHS02; GHS07 Biosynth W-107066
      GHS07; GHS09 Novochemy [NC-02536]
      H228; H315; H319; H335 Biosynth W-107066
      H304; H332; H403 Novochemy [NC-02536]
      H314-H228-H302-H312 Alfa Aesar A16034
      Harmful/Highly Flammable/Irritant SynQuest 2601-3-09, 8810
      Highly Flammable/Corrosive/Harmful/Stench/Store under Argon SynQuest 2601-3-09
      P210; P261; P305+P351+P338 Biosynth W-107066
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A16034
      P332+P313; P305+P351+P338 Novochemy [NC-02536]
      R22 Novochemy [NC-02536]
      Toxic JRD Fluorochemicals [JRD-0069]
      Warning Novochemy [NC-02536]
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 157.6±0.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 58.9±0.0 °C
Index of Refraction: 1.496
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.34
ACD/KOC (pH 5.5): 256.23
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 8.73
ACD/KOC (pH 7.4): 136.91
Polar Surface Area: 20 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 96.3±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) =  1.96
       Exper. Ref:  Sotomatsu,T et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06  (Modified Grain method)
    MP  (exp database):  38-41 deg C
    BP  (exp database):  59-61 @ 17 mm Hg deg C
    Subcooled liquid VP: 1.39 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):  7402
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-007  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -4.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.466
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8186
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1542  (months      )
   Biowin4 (Primary Survey Model) :   3.7267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4487
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6305
 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):  185 Pa (1.39 mm Hg)
  Log Koa (Koawin est  ): 6.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-008 
       Octanol/air (Koa) model:  7.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-007 
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  5.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9370 E-12 cm3/molecule-sec
      Half-Life =     2.717 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 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 = 0.409 (BCF = 2.566)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      128.8  hours   (5.369 days)
    Half-Life from Model Lake :       1501  hours   (62.55 days)

 Removal In Wastewater Treatment:
    Total removal:               2.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            65.2         1000       
   Water     31.3            1.44e+003    1000       
   Soil      66.8            2.88e+003    1000       
   Sediment  0.118           1.3e+004     0          
     Persistence Time: 1.01e+003 hr




                    

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