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ChemSpider 2D Image | Phenylboronic acid | C6H7BO2

Phenylboronic acid

  • Molecular FormulaC6H7BO2
  • Average mass121.930 Da
  • Monoisotopic mass122.053909 Da
  • ChemSpider ID60191

More details:

Featured data source
The Merck Index Online

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

Phenylboronic acid [ACD/IUPAC Name]
202-701-9 [EINECS]
4-16-00-01654 [Beilstein]
970972 [Beilstein]
98-80-6 [RN]
Acide phénylboronique [French] [ACD/IUPAC Name]
Benzeneboronic acid
Boric acid, phenyl-
Boronic acid, B-phenyl- [ACD/Index Name]
Borophenylic acid
More...

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

CY8575000 [DBID]
L12H7B02G5 [DBID]
NSC 66487 [DBID]
UNII-L12H7B02G5 [DBID]
78181_FLUKA [DBID]
AI3-18036 [DBID]
ARONIS010113 [DBID]
BB-2375 [DBID]
BM021 [DBID]
BR-50285 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 265.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 114.6±22.6 °C
Index of Refraction: 1.534
Molar Refractivity: 33.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.32
ACD/KOC (pH 5.5): 144.70
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.82
ACD/KOC (pH 7.4): 134.82
Polar Surface Area: 40 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 41.5±5.0 dyne/cm
Molar Volume: 107.1±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) =  1.69
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-007  (Modified Grain method)
    MP  (exp database):  219 deg C
    Subcooled liquid VP: 3.78E-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):  4417
       log Kow used: 1.58 (expkow database)
       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]:  1.166E-011 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)         :   0.8176
   Biowin2 (Non-Linear Model)     :   0.9559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3905
   Biowin6 (MITI Non-Linear Model):   0.4028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.00504 Pa (3.78E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000595 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.021 
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2298 E-12 cm3/molecule-sec
      Half-Life =     4.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 0.517 (BCF = 3.285)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.17E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.545E+007  hours   (2.31E+006 days)
    Half-Life from Model Lake : 6.049E+008  hours   (2.52E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000388        115          1000       
   Water     28.1            360          1000       
   Soil      71.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 661 hr

Click to predict properties on the Chemicalize site


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