ChemSpider 2D Image | 4-Hydroxyphenylboronicacid | C6H7BO3

4-Hydroxyphenylboronicacid

  • Molecular FormulaC6H7BO3
  • Average mass137.929 Da
  • Monoisotopic mass138.048828 Da
  • ChemSpider ID2016112

More details:

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

(4-Hydroxyphenyl)boronic acid [ACD/IUPAC Name]
(4-Hydroxyphenyl)borsäure [German] [ACD/IUPAC Name]
(p-hydroxyphenyl)boronic acid
4-[(Tetrahydro-2H-pyran-2-yl)oxy]-phenylboronic acid
4-Hydroxybenzeneboronic acid
4-Hydroxyphenylboronic acid
4-Hydroxyphenylboronicacid
71597-85-8 [RN]
Acide (4-hydroxyphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-hydroxyphenyl)- [ACD/Index Name]
More...

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

MFCD01074628 [DBID]
523976_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD02183525 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 351.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 166.3±28.4 °C
Index of Refraction: 1.582
Molar Refractivity: 34.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 0.89
ACD/BCF (pH 5.5): 2.79
ACD/KOC (pH 5.5): 72.56
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.72
ACD/KOC (pH 7.4): 70.73
Polar Surface Area: 61 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 104.3±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-007  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  2.991e+004
       log Kow used: 1.21 (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:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-012 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)         :   0.7977
   Biowin2 (Non-Linear Model)     :   0.8764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9507  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3989
   Biowin6 (MITI Non-Linear Model):   0.3805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5351
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.7473 E-12 cm3/molecule-sec
      Half-Life =     0.317 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.306 (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 = 0.234 (BCF = 1.713)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.703E+008  hours   (1.543E+007 days)
    Half-Life from Model Lake :  4.04E+009  hours   (1.683E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.36e-005       7.61         1000       
   Water     32.6            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 624 hr

Click to predict properties on the Chemicalize site


Advertisement