ChemSpider 2D Image | 4-Biphenylboronic acid | C12H11BO2

4-Biphenylboronic acid

  • Molecular FormulaC12H11BO2
  • Average mass198.025 Da
  • Monoisotopic mass198.085205 Da
  • ChemSpider ID133308

More details:

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

(1,1'-Biphenyl)-4-ylboronic acid
[1,1'-biphenyl]-4-ylboronic acid
4-Biphenylboronic acid
4-Biphenylylboronic acid [ACD/IUPAC Name]
4-Biphenylylborsäure [German] [ACD/IUPAC Name]
5122-94-1 [RN]
Acide 4-biphénylylboronique [French] [ACD/IUPAC Name]
Biphenyl-4-ylboronic acid
Boronic acid, (1,1'-biphenyl)-4-yl-
boronic acid, [1,1'-biphenyl]-4-yl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00093311 [DBID]
483451_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 385.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 186.9±25.9 °C
Index of Refraction: 1.610
Molar Refractivity: 58.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.07
ACD/KOC (pH 5.5): 1084.21
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 115.03
ACD/KOC (pH 7.4): 1021.62
Polar Surface Area: 40 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 167.2±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-009  (Modified Grain method)
    Subcooled liquid VP: 3.45E-008 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):  49.98
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12758 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]:  8.029E-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)         :   0.7814
   Biowin2 (Non-Linear Model)     :   0.8804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7836  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1970
   Biowin6 (MITI Non-Linear Model):   0.1081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  4.6E-006 Pa (3.45E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0547 E-12 cm3/molecule-sec
      Half-Life =     1.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.087E+004
      Log Koc:  4.490 

 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 = 1.962 (BCF = 91.6)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  8.03E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.026E+008  hours   (4.276E+006 days)
    Half-Life from Model Lake :  1.12E+009  hours   (4.665E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.00417         36.4         1000       
   Water     16.2            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.663           3.24e+003    0          
     Persistence Time: 783 hr

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