ChemSpider 2D Image | Methyl 4-boronobenzoate | C8H9BO4

Methyl 4-boronobenzoate

  • Molecular FormulaC8H9BO4
  • Average mass179.966 Da
  • Monoisotopic mass180.059387 Da
  • ChemSpider ID2016121

More details:

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

[4-(Methoxycarbonyl)phenyl]boronic acid [ACD/IUPAC Name]
[4-(Methoxycarbonyl)phenyl]borsäure [German] [ACD/IUPAC Name]
Acide [4-(méthoxycarbonyl)phényl]boronique [French] [ACD/IUPAC Name]
Benzoic acid, 4-borono-, methyl ester [ACD/Index Name]
Methyl 4-boronobenzoate
(4-(Methoxycarbonyl)phenyl)boronic acid
(4-Methoxycarbonylphenyl)boronic acid
4-(Methoxycabonyl)phenylboronic acid
4-(Methoxycarbonyl)benzeneboronic acid

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

MFCD01632203 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      197-200 °C (Literature) Indofine [08-364]
      223 °C Jean-Claude Bradley Open Melting Point Dataset 4310
      220-225 °C Alfa Aesar H27627
      197-200 °C SynQuest 65558,
      240-242 °C Oakwood [010805]
      197-200 °C Aspira Scientific 300225
      240-242 °C LabNetwork LN00119455
      197-200 °C SynQuest 65558, 6660-1-V6
      197-200 °C Parchem – fine & specialty chemicals 29611
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy [NC-17298]
    • Safety:

      20/21/22 Novochemy [NC-17298]
      20/21/36/37/39 Novochemy [NC-17298]
      26-37-60 Alfa Aesar H27627
      36/37/38 Alfa Aesar H27627
      GHS07; GHS09 Novochemy [NC-17298]
      H315-H319-H335 Alfa Aesar H27627
      H332; H403 Novochemy [NC-17298]
      IRRITANT Matrix Scientific 006785
      Irritant SynQuest 65558, 6660-1-V6
      Irritant/Keep Cold/Store under Argon SynQuest 6660-1-V6
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27627
      P309+P311; P211; P242 Novochemy [NC-17298]
      R52/53 Novochemy [NC-17298]
      Warning Alfa Aesar H27627
      Warning Novochemy [NC-17298]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 345.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 162.9±28.4 °C
Index of Refraction: 1.533
Molar Refractivity: 44.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.19
ACD/KOC (pH 5.5): 156.50
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 5.47
ACD/KOC (pH 7.4): 104.48
Polar Surface Area: 67 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 143.2±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2729
       log Kow used: 1.53 (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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.434E-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)         :   0.8360
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8170  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5538
   Biowin6 (MITI Non-Linear Model):   0.5686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1240 E-12 cm3/molecule-sec
      Half-Life =     9.516 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   114.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.9
      Log Koc:  2.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.477 (BCF = 2.997)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.312E+007  hours   (3.88E+006 days)
    Half-Life from Model Lake : 1.016E+009  hours   (4.233E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000331        228          1000       
   Water     28.7            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 655 hr


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