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ChemSpider 2D Image | 2-Fluorophenylboronic acid | C6H6BFO2

2-Fluorophenylboronic acid

  • Molecular FormulaC6H6BFO2
  • Average mass139.920 Da
  • Monoisotopic mass140.044495 Da
  • ChemSpider ID2016106

More details:






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

(2-Fluorophenyl)boronic acid [ACD/IUPAC Name]
(2-Fluorphenyl)borsäure [German] [ACD/IUPAC Name]
2-Fluorophenylboronic acid
Acide (2-fluorophényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(2-fluorophenyl)- [ACD/Index Name]
(2-fluorophenyl)boranediol
(2-Fluorophenyl)boronicacid
09/03/93
106-41-2 [RN]
118-48-9 [RN]
More...

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

445223_ALDRICH [DBID]
MFCD00674013 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00155]
      White Solid Novochemy [NC-06926]
    • Safety:

      20/21/22 Novochemy [NC-00155]
      20/21/36/37/39 Novochemy [NC-00155] , [NC-06926]
      26-37 Alfa Aesar B23103
      36/37/38 Alfa Aesar B23103
      36/37/38 Novochemy [NC-06926]
      GHS07; GHS09 Novochemy [NC-00155] , [NC-06926]
      H304; H403 Novochemy [NC-00155]
      H315-H319-H335 Alfa Aesar B23103
      H332; H403 Novochemy [NC-06926]
      Irritant SynQuest 109, 6660-3-02
      IRRITANT, STORE IN FREEZER Matrix Scientific 003908
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B23103
      P332+P313; P305+P351+P338 Novochemy [NC-00155] , [NC-06926]
      R36/37/38 SynQuest 109, 6660-3-02
      R52/53 Novochemy [NC-00155] , [NC-06926]
      S22,S24/25,S36/37/39,S45 SynQuest 109, 6660-3-02
      Warning Alfa Aesar B23103
      Warning Novochemy [NC-00155] , [NC-06926]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B23103

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

Density: 1.3±0.1 g/cm3
Boiling Point: 267.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 115.8±27.9 °C
Index of Refraction: 1.509
Molar Refractivity: 33.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.50
ACD/KOC (pH 5.5): 147.17
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.71
ACD/KOC (pH 7.4): 131.73
Polar Surface Area: 40 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 38.6±5.0 dyne/cm
Molar Volume: 112.0±5.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-005  (Modified Grain method)
    Subcooled liquid VP: 4.7E-005 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):  2024
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1291
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6593  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3461
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.00627 Pa (4.7E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000479 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.017 
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7224 E-12 cm3/molecule-sec
      Half-Life =     3.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1351
      Log Koc:  3.131 

 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 = 0.758 (BCF = 5.727)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.452E+005  hours   (2.688E+004 days)
    Half-Life from Model Lake : 7.039E+006  hours   (2.933E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.0109          94.3         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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