ChemSpider 2D Image | 4-Methylphenylboronic acid | C7H9BO2

4-Methylphenylboronic acid

  • Molecular FormulaC7H9BO2
  • Average mass135.956 Da
  • Monoisotopic mass136.069565 Da
  • ChemSpider ID72092

More details:






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

4-Methylphenylboronic acid
(4-Methylphenyl)boronic acid [ACD/IUPAC Name]
(4-Methylphenyl)borsäure [German] [ACD/IUPAC Name]
(p-Methylphenyl)boronic acid
4-Methylbenzeneboronic acid
4-Tolueneboronic acid
4-Tolylboronic acid
5720-05-8 [RN]
Acide (4-méthylphényl)boronique [French] [ACD/IUPAC Name]
Boronic acid, B-(4-methylphenyl)- [ACD/Index Name]
More...

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

MFCD00039138 [DBID]
NSC 62870 [DBID]
YJM4GM7K66 [DBID]
393622_ALDRICH [DBID]
90010_FLUKA [DBID]
BB-2337 [DBID]
BR-39805 [DBID]
BRN 2935970 [DBID]
CCRIS 4693 [DBID]
CHEMBL140780 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Novochemy [NC-00781]
    • Safety:

      20/21/36/37/39 Novochemy [NC-00781]
      26-37 Alfa Aesar A13347
      26-37-60 Alfa Aesar H54943
      36/37/38 Alfa Aesar A13347, H54943
      36/37/38 Novochemy [NC-00781]
      GHS07; GHS09 Novochemy [NC-00781]
      H302, H315, H319, H335. ChemBridge 4200596
      H304; H332; H403 Novochemy [NC-00781]
      H315-H319-H335 Alfa Aesar A13347
      IRRITANT, STORE IN FREEZER Matrix Scientific 006051
      Irritant/Store under Argon/Keep Cold SynQuest 61118, P612-A-61
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-00781]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13347
      R36/38 SynQuest 61118, P612-A-61
      R52/53 Novochemy [NC-00781]
      S22,S24/25,S26,S36/37/39,S45 SynQuest 61118, P612-A-61
      Warning ChemBridge 4200596
      Warning Alfa Aesar A13347
      Warning Novochemy [NC-00781]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13347, H54943
      Xi Abblis Chemicals AB1001884

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

Density: 1.1±0.1 g/cm3
Boiling Point: 275.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 120.2±25.4 °C
Index of Refraction: 1.528
Molar Refractivity: 37.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.16
ACD/KOC (pH 5.5): 266.20
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.57
ACD/KOC (pH 7.4): 257.08
Polar Surface Area: 40 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 123.2±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-007  (Modified Grain method)
    MP  (exp database):  166.5 deg C
    Subcooled liquid VP: 1.51E-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):  1063
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9259e+005 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]:  8.869E-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)         :   0.7375
   Biowin2 (Non-Linear Model)     :   0.8396
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8239  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5831  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3820
   Biowin6 (MITI Non-Linear Model):   0.3517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.00201 Pa (1.51E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0511 
       Mackay model           :  0.107 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5063 E-12 cm3/molecule-sec
      Half-Life =     1.943 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0788 (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 = 1.025 (BCF = 10.59)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.697E+006  hours   (3.207E+005 days)
    Half-Life from Model Lake : 8.397E+007  hours   (3.499E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.00219         46.6         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 733 hr




                    

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