ChemSpider 2D Image | 3-Acetylphenylboronic acid | C8H9BO3

3-Acetylphenylboronic acid

  • Molecular FormulaC8H9BO3
  • Average mass163.966 Da
  • Monoisotopic mass164.064468 Da
  • ChemSpider ID2016062

More details:

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

(3-Acetylphenyl)boronic acid [ACD/IUPAC Name]
(3-Acetylphenyl)borsäure [German] [ACD/IUPAC Name]
204841-19-0 [RN]
3-Acetylphenylboronic acid
Acide (3-acétylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(3-acetylphenyl)- [ACD/Index Name]
(3-ethanoylphenyl)boronic acid
(6R,7S,12aR)-5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-dibenzo[a,c]cyclooctene
1-3-(Dihydroxyboranyl)phenylethan-1-one
3-Acetylbenzeneboronic acid
More...

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

MFCD01074678 [DBID]
470813_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: 364.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 173.9±28.4 °C
Index of Refraction: 1.536
Molar Refractivity: 42.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.45
ACD/KOC (pH 5.5): 101.22
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.08
ACD/KOC (pH 7.4): 69.89
Polar Surface Area: 58 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 136.9±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  4406
       log Kow used: 1.37 (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:
       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]:  6.023E-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)         :   0.6763
   Biowin2 (Non-Linear Model)     :   0.5566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3754
   Biowin6 (MITI Non-Linear Model):   0.2943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0171
 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):  0.000177 Pa (1.33E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.379 
       Mackay model           :  0.575 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1595 E-12 cm3/molecule-sec
      Half-Life =     4.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.477 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.2
      Log Koc:  2.358 

 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 = -0.482 (BCF = 0.3294)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.245E+008  hours   (5.186E+006 days)
    Half-Life from Model Lake : 1.358E+009  hours   (5.658E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000218        119          1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr

Click to predict properties on the Chemicalize site


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