ChemSpider 2D Image | p-Bromophenylboric acid | C6H6BBrO2

p-Bromophenylboric acid

  • Molecular FormulaC6H6BBrO2
  • Average mass200.826 Da
  • Monoisotopic mass199.964417 Da
  • ChemSpider ID71906

More details:

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

(4-Bromophenyl)boronic acid [ACD/IUPAC Name]
(4-Bromphenyl)borsäure [German] [ACD/IUPAC Name]
(p-Bromophenyl)boronic acid
226-779-9 [EINECS]
4-16-00-01668 [Beilstein]
4-Bromobenzeneboronic acid
4-Bromophenylboronic Acid
5467-74-3 [RN]
Acide (4-bromophényl)boronique [French] [ACD/IUPAC Name]
Benzeneboronic acid, p-bromo-

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

18057_FLUKA [DBID]
AI3-32763 [DBID]
BB-2629 [DBID]
BR-44722 [DBID]
BRN 2936347 [DBID]
CY8650000 [DBID]
NSC 25407 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-04629]
    • Safety:

      20/21/22 Novochemy [NC-04629]
      20/21/36/37/39 Novochemy [NC-04629]
      26-37 Alfa Aesar L01565
      36/37/38 Alfa Aesar L01565
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01565
      GHS07 Biosynth W-105610
      GHS07; GHS09 Novochemy [NC-04629]
      H315; H319; H335 Biosynth W-105610
      H315-H319-H335 Alfa Aesar L01565
      H332; H403 Novochemy [NC-04629]
      IRRITANT, STORE IN FREEZER Matrix Scientific 003243
      Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 6660-9-X1
      Irritant/Store under Argon/Keep Cold SynQuest 6660-9-X1, 69375
      P261; P305+P351+P338 Biosynth W-105610
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L01565
      P309+P311; P211; P242 Novochemy [NC-04629]
      R52/53 Novochemy [NC-04629]
      Warning Alfa Aesar L01565
      Warning Biosynth W-105610
      Warning Novochemy [NC-04629]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L01565
      Xi Abblis Chemicals AB1003865

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

Density: 1.7±0.1 g/cm3
Boiling Point: 315.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 144.3±28.4 °C
Index of Refraction: 1.598
Molar Refractivity: 41.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.50
ACD/KOC (pH 5.5): 363.25
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 23.69
ACD/KOC (pH 7.4): 324.72
Polar Surface Area: 40 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 120.2±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  269.7
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8213e+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]:  4.370E-010 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)         :   0.5416
   Biowin2 (Non-Linear Model)     :   0.1793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3143
   Biowin6 (MITI Non-Linear Model):   0.2160
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5074 E-12 cm3/molecule-sec
      Half-Life =     7.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 1.289 (BCF = 19.45)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.899E+006  hours   (7.911E+004 days)
    Half-Life from Model Lake : 2.071E+007  hours   (8.631E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.00439         170          1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.67e+003 hr


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