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Search term: QHYNAULNEIXXPC-UHFFFAOYAC (Found by InChIKey (full match))
ChemSpider 2D Image | 4-Bromo-2,6-Difluorophenylboronicacid | C6H4BBrF2O2

4-Bromo-2,6-Difluorophenylboronicacid

  • Molecular FormulaC6H4BBrF2O2
  • Average mass236.807 Da
  • Monoisotopic mass235.945572 Da
  • ChemSpider ID3338865

More details:

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

(4-Brom-2,6-difluorphenyl)borsäure [German] [ACD/IUPAC Name]
(4-Bromo-2,6-difluorophenyl)boronic acid [ACD/IUPAC Name]
352535-81-0 [RN]
4-Bromo-2,6-difluorophenylboronic acid
4-Bromo-2,6-Difluorophenylboronicacid
Acide (4-bromo-2,6-difluorophényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-bromo-2,6-difluorophenyl)- [ACD/Index Name]
MFCD03095369 [MDL number]
(4-Bromo-2,6-difluoro-phenyl)boronic acid
[352535-81-0] [RN]
More...

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

557218_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD02183481 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 298.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 134.3±30.1 °C
Index of Refraction: 1.548
Molar Refractivity: 41.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.96
ACD/KOC (pH 5.5): 433.47
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 26.05
ACD/KOC (pH 7.4): 332.55
Polar Surface Area: 40 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 129.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-007  (Modified Grain method)
    Subcooled liquid VP: 5.49E-006 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):  79.12
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1776e+005 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]:  2.300E-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)         :  -1.0955
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7260  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2256
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  0.000732 Pa (5.49E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.129 
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2059 E-12 cm3/molecule-sec
      Half-Life =     4.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.188 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3618
      Log Koc:  3.558 

 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 = 1.598 (BCF = 39.58)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.917E+005  hours   (1.632E+004 days)
    Half-Life from Model Lake : 4.274E+006  hours   (1.781E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.00561         116          1000       
   Water     7.01            4.32e+003    1000       
   Soil      92.8            8.64e+003    1000       
   Sediment  0.188           3.89e+004    0          
     Persistence Time: 6.38e+003 hr

Click to predict properties on the Chemicalize site


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